Quantum mechanics cannot cure cancers. (23/2/14)
(Fig.1) Unrealistic quantum mechanical Pauli exchange energy lacking real (exchange) force stops physicists from treating atoms realistically forever.
The current science has already reached a deadend with No more benefits or scientific progress, as shown in the recent ineffective COVID-19 vaccines and "gas stove ban" which unreasonable restriction would just incovenience our life by politicizing "science" without developing really useful energy-efficient technologies.
And the current 100-year-old illusory "successful quantum mechanics" is proven completely useless for curing many devastating diseases such as cancers, Alzheimer and HIV..
The current dead-end fictional quantum mechanical theory forces scientists to just hype and create fictitious scientific targets such as parallel-world quantum computers.
Quantum mechanics relies on paradoxical and unrealistic exchange energy expressed unphysical Pauli antisymmetric wavefunction to describe (fictitious) molecular covalent bond and Pauli repulsive contact force.
↑ This unphysical quantum mechanical Pauli antisymmetric wavefunction requires every single electron to always exist in all different atoms unrealistically, which lead to the current impractical mainstream quantum mechanical model such as the one-pseudo-electron density functional theory (= DFT ) model and time-consuming molecular dynamical simulation, which stops our scientific development forever.
(Fig.1') Constructing practical buildings and cars does Not need the time-consuming calculation of total energies of all atoms and electrons constituting buildings and cars ! ← But useless quantum mechanical methods need this meaningless process that stops science progress.
When we construct some practical buildings, cars, planes and machines, all we need to do is measure the shape, size and basic property of each component and putting them together to build bigger structures.
It is completely unnecessary and a waste of time to calculate the meaningless "total energies" of all atoms and electrons composing each building and car to construct them.
In the same way, if we want to construct some molecular nano-devices, all we need to do is measure the shape, size (= estimated by the region exerting contact force or Pauli repulsion ) and basic property (= electromagnetic force or tendency to cause some particular chemical reactions ) of each atom and molecule using the current atomic force or scanning tunnel microscopes. We do Not need to waste too much time in calculating the meaningless total energies (= including extremely large inner and outer electrons's ionization energies ) of all molecules.
But the unphysical obsolete quantum mechanical atomic model can Not omit this meaningless, time-consuming processes of conducting the preposterous calculations of "total energies" of all atoms and electrons composing the whole target molecule or protein to estimate some (fictitious) physical properties.
Because the quantum mechanics peremptorily demands to rely on the unphysical exchange energies with No exchange force or No physical meaning to explain the molecular attractive bond energies and Pauli repulsive energies ( this p.11, this p.9-10, this p.5-upper, this p.8-lower ).
↑ Getting these unphysical exchange energies allegedly caused by the fictitious electron's kinetic energy change ( this-introduction-3rd-paragraph ) needs the meaningless time-consuming calculation of total energy (= which includes the fictitious kinetic energy exchange energy ) of all atoms and electrons expressed as the tedious antisymmetric wavefunctions or Slater determinants.
But thinking commonsensically, it is unrealistic and impossible to calculate the extremely large atomic total energies including inner and outer electrons' big ionization energies just for estimating very weak intermolecular interactions such as van der Waals energy that plays a major role in causing enzymatic reactions.
The energies of the atomic inner electrons usually exceed 1000 eV even in the medium-sized atoms.The intermolecular van der Waals force (= ~0.01 eV ) and hydrogen bond (= ~ 0.1 eV ) playing important roles in protein and biological reactions are far weaker than the inner electrons' binding energies (= ~ 1000 eV ).
Quantum mechanics can Not solve any multi-electron Schrödinger equations except for the simplest one-electron hydrogen, which calculated energy results happen to be equal to the Bohr's realistic atomic model.
So quantum mechanics needs to artificially choose fake solutions or trial wavefunctions called basis sets and adjust many free parameters to illegitimately obtain the (fake) total energy by integrating those chosen wavefunctions instead of legitimately solving unsolvable Schrödinger equations.
↑ These calculations of integrating Schrödinger equations with artificially chosen wavefunctions (= usually containing many, many terms ) with a lot of freely-adjusted parameters take an enormous amount of time, and the quantum mechanics cannot obtain the total energy close to the experimental values, unless they use almost infinite numbers of basis functions or terms for the chosen trial wavefunctions.
It means it is impossible to obtain the exact total energy distinguishing very small van der Waals energy by using these very rough and time-consuming Schrödinger equation calculation methods where the choice and slight adjustment of parameters significantly, unstably and unreliably influence and change the calculated total energy.
To compute molecular energy, all the current physicists blindly and automatically try to use the quantum mechanical most popular approximation called density functional theory (= DFT ) or Kohn-Sham theory that outrageously replaces the whole molecule consisting of many electrons by only one pseudo-electron model ( this p.3-5 ).
↑ This most-widely-used quantum mechanical one-pseudo-electron DFT approximation always includes the serious self-interaction errors (= SIE ) or delocalization errors caused by the fictitious Coulomb repulsion inside the same single electron.
And the DFT must artificially choose fictitious exchange-correlation energy functionals to deceptively obtain the energies close to experimental values ( this p.43 ).
The problem is physicists can Not find the universally-exact DFT exchange-correlation functional, which means all calculated results by the present DFT's wrong illegitimate exchange-correlation functionals are invalid and fake ( this p.10-lower, this p.2-left-first-paragraph ).
No matter what exchange correlation energy functionals physicists artificially create, they always find the case where the calculated (total) energies disagree with the experimental values ( this p.17 ). ← No universally-exact DFT exchange-correlation functional exists.
Even in the most reliable hybrid exchange-correlation functional called B3LYP whose parameters are artificially fitted to experimental energy values of small atoms, the DFT calculated energy values disagree with experiments especially in medium ~ large-sized molecules and metals ( this p.8-right-upper ).
So even in the current quantum mechanical illegitimate methods of just artificially choosing fake electron's wavefunctions, pseudo-potentials and adjusting many free parameters, it is impossible to obtain the exact total energies of molecules, to say nothing of larger proteins ( this p.18-lower ).
Physicists gave up obtaining the exact (absolute) total energies, and instead, try to obtain the fictitious "relative energies" that may artificially cancel errors of initial and final products in the deceptive quantum mechanics and its most-widely-used DFT calculations ( this p.2-right ).
As shown here, it is intrinsically impossible to get the exact precise total energies in any quantum mechanical methods especially in estimating very weak van der Waals energies (=~ 0.01 eV, ← calculated energy errors even after adjusting exchange functional's parameters for reducing errors is larger than this, this p.2-3 ) playing important roles in biological reactions between molecules and proteins.
Even if they can know the (meaningless) total energies of initial and final molecular or proteins' states, they cannot predict whether the chemical or enzymatic reactions will happen or not.
Because chemical reactions usually need some activation energies or stochastic thermal fluctuation energies irrelevant to the total energies of molecules or proteins.
Chemical and enzymatic reactions such as bond breaking and forming happen only between some particular combinations of atoms, so we need to know only the basic tendency and properties of what atoms tend to cause some particular chemical reactions.
We do Not need to waste too much time in calculating the meaningless total energies including all inner and outer electrons just to know the chemical and biological reactions that happen only between the surfaces of some particular atoms and molecules.
But the unphysical quantum mechanics can Not stop wasting time in calculating the meaningless total energies of all atoms and molecules, because its unphysical Pauli repulsive or molecular bond exchange energies lacking physical forces cannot be expressed, unless they calculate the total energies.
Even in the current (pseudo-)classical molecular dynamics or molecular mechanics lacking real electrons, they recklessly try to obtain the meaningless total energies of all atoms by artificially adjusting many, many fictional spring-like bond and angle parameters, which must be changed in different molecules (= No transferability ), in vain.
↑ The current quantum mechanics and molecular dynamics only looking at (meaningless) total energies containing unphysical exchange energies lacking physical (exchange) force can Not tell us in which direction each atom or electron wll move, unlike the real objects whose moving direction can be easily predicted by looking at real forces applied on them.
As a result, all the current manistream molecular-computing methods such as quantum mechanics, DFT and molecular dynamics are unable to simulate the actual molecular and protein bahavior due to their reckless time-consuming attempt to obtain the meaningless total energies of all atoms and electrons (= often, causing errors and deviation ) just for estimating very weak intermolecular van der Waals force.
In spite of the current dead-end useless quantum mechanical model, physicists Never try to explore deeper true atomic mechanism to seek the better, simpler and more practical molecular simulating methods based on real movable electrons and real forces. ← Their unscientific attitude stopping 'asking' and stopping delving into deeper true mechanism stops our scientific progress forever.
As I said, when we construct practical buildings, cars, planes and machines, we do Not need to calculate the meaningless, time-consuming total energies of all atoms and electrons of the whole building or car, much less unphysical quantum mechanical exchange energies.
Also in designing and building some molecular nano-machines potentially useful for curing intractable diseases, we do Not need to waste too much time in calculating the meaningless total energies of all atoms and electrons. ← All we need to know is the shape, size and basic surface property of each atom and molecule.
Time-consuming calculations of all atomic and electrons' energies recklessly conducted by all the current quantum mechanical methods such as DFT and molecular dynamics (= MD ) are meaningless and a huge waste of time, because those quantum mechanical DFT and molecular dynamics cannot predict unknown molecular or proteins' behavior. ← After all, physicists have to compare their simulation model with experimental data to re-adjust their bond parameters, exchange-correlation functionals, basis sets, and check whether their simulation is right or not.
To move ahead to building really-useful nano-mahines from each atom, we must remove the current highly unrealistic and inconvenient mainstream quantum mechanical atomic model based on the contradictory exchange energy, and replace it by more practical and realistic atomic model that can express real forces and movable separable electrons among atoms.
(Fig.2) It's indispensable to treat each atom and molecule as ordinary components for building practical machines, but the unphysical quantum mechanical old rules and unreasonable restrictions forbid it !
As you know, all things and parts for constructing useful buildings, cars and machines are made of atoms and electrons.
It means we should be able to touch and manipulate each atom and molecule for building useful nano-machines which can potentially cure the current intractable diseases using the already-existing excellent technology such as atomic force and scanning tunnel microscopes (= of course, the more improvement, the better ).
But the current quantum mechanics forbids physicists from treating atoms and electrons as realistic separable objects, instead, it forces them to go down the rabbit hole of wasting an enormous amount of time just in dealing with meaningless time-consuming unphysical antisymmetric wavefunctions or fictitious exchange energy lacking real (exchange) forces.
If we want to treat each atom and electron as a real tangible object like a real component for building machines, first, we have to separate each atom, electron from other different atoms and electrons. ← Even this basic necessary procedure is impossible in quantum mechanical unphysical Pauli antisymmetric wavefunctions.
To move an object in some direction, we needs "forces". So we have to identify and express the sources of the actually-measurable real forces such as Coulomb electric forces and Pauli repulsion using real physical matter ( instead of unreal virtual particles ), which basic indispensable procedure is also impossible in the contradictory quantum mechanical model that obstinately refuses to admit the actually-measurable Pauli repulsion ( this p.2 ) to be a real force ( this p.6-top, this p.8-lower ).
Pauli repulsion is definitely one of real measurable forces which can be easily felt as contact or normal forces ( this p.5 ) when we touch some (rigid) objects (= though the ridiculous quantum mechanics claims two things can never touch each other to avoid admitting Pauli repulsion is a true force ).
In order to express this real Pauli repulsion as a real thing or force, we must prepare some force's source or carriers in addition to the electric charges, which is possible only if we admit the existence of some real substance or medium filling space as the source of this Pauli repulsion.
Because if there are only electric charges such as electrons and protons in the empty vacuum, this empty vacuum can only exert Coulomb electric force without Pauli repulsion where the sizes of the atoms and molecules would drastically decrease from the current observed ones.
But the old rules, restrictions and vested interests of the current academia and contradictory mainstream science stand in the way of these normal scientific developmental processes.
↑ Admitting real substance or medium filling space as Pauli repulsion's real source contradicts not only (fantasy) quantum mechanics but also (paradoxical) Einstein's relativity, which is also one of reasons the mainstream physicists obstinately avoid exploring deeper truth, and refuse to replace the current dead-end useless mainstream physics by new practical models, which unscientific attitude of the current academia has stopped our scientific advancement for curing diseases forever.
Einstein special and general relativity was proved to be definitely wrong due to their irreparable paradoxes in elecromagnetic force, time, mass and wave, which true paradoxes are intentionally ignored in ordinary textbooks and the media that often mention only seeming paradoxes that have easy solutions.
Many experiments have confirmed that the electron's de Broglie wave is a real thing actually affecting the electron's motion and trajectory through observing its interference where destructive interference of de Broglie wave is proved to have the power enough to exclude the electron from the destructive-interfering regions or frindges.
Like the ordinary sound and water wave's interference, this actually-observed interference or diffraction of electron's de Broglie wave and light definitely needs some real substance or medium filling the space to explain the two-slit interference experiments, if you don't want to rely on the unrealistic quantum mechanical parallel worlds.
And this actually-verified electron's de Broglie wave destructive interference can naturally explain the realistic Pauli repulsion's palpable source, force carriers between separable electrons without relying on the fictitious contradictory quantum exchange energies lacking exchange forces.
To avoid the destructive interference of this electron's de Broglie wave, only the limited number of electrons can enter each energy level, and the circumference of each orbit must be an integer times de Broglie wavelength which can give the definite size of each atom combined with nuclear charges or Coulomb electric force.
Coulomb electric force and electric charges were originally "empirically-determined forces" or things that could be known only from actual experiments and observing physical phenomena, using various techniques and instruments.
Like this Coulomb electric force, which was once an "empirically-determined force", first, we have to actually measure and investigate the detailed properties of the (realistic) Pauli repulsion or electron's de Broglie wave's destructive interference power (with respect to Coulomb attraction) using the atomic force microscopes or some more improved devices to determine each atomic concrete "shape" and size that reflect the scope of contact force or the electron's de Broglie wave's repulsive influence.
After investigating and knowing the basic property (= what particular bond breaking and forming are likely to happen ), size and shape of each atom and molecule, we should move ahead to putting together those known atoms and molecules to construct slightly bigger molecular devices, and then, measure and confirm those slightly bigger molecular device.
In this way following the normal technological procedure like building ordinary cars and machines by putting together parts, components whose properties are measured and confirmed one by one, we can gradually combine smaller molecular components whose properties can be measured and confirmed by microscopes in order to construct bigger practical molecular machines.
Of course, in order to construct practical buildings, cars, planes or machines, we do Not need to know the meaningless total energies of all atoms and electrons constituting the buldings, cars and planes. ← This is the important point.
↑ The unrealistic quantum mechanics bound by the contradictory Pauli exchange energy rule has No other choice but to try to obtain these unnecessary total energies of all electrons and atoms constituting any bigger molecules or proteins in vain (= often disagreeing with experimental results, this p.3-6 ) by artificially choosing pseudo-potentials and fake wavefunctions with many freely-adjustable parameters for unsolvable Schrodinger equations without knowing the real "forces" that are indispensable for moving atoms and building bigger devices.
The normal scientific developmental procedure for constructing buildings or (molecular) machines is strictly forbidden by the outrageous quantum mechanical old obsolete rules where physicists are blindly forced to use the unphysical quantum mechanical model or one-pseudo-electron DFT approximation with artificially-chosen exchange correlation functionals whose exact form is unknown, without being allowed to seek the real physical meaning or replace it by more practical and simpler atomic models, just to protect the old academic vested interests like Galileo era.
Due to the unphysical quantum mechanical Pauli antisymmetric wavefunction's rule, every electron must unrealistically spread over all different atoms, which quantum mechanical electron without shape is inconveniently inseparable from other electrons.
In the quantum mechanical most-widely-used one-pseudo-electron DFT model, the unphysical plane waves (= basis sets ) spreading all over (interstitial) space or multiple different atoms are often chosen as ones representing outer valence electrons ( this p.3-lower, this p.8-First-principle calculation, this p.7, this p.16-17 ).
All these quantum mechanical valence electrons expressed as fictitious spreading plane waves (= basis set ) are treated as one pseudo-electron DFT model ( this p.12-13, this p.19 ) by artificially creating (pseudo-)periodicity even in isolated molecules in DFT ( this p.21, this p.27-40, this p.9 7th-paragraph ).
And each nucleus and inner (core) electrons are often combined as one pseudo-potential waves called "pseudo-wavefunction ( this p.16, this p.3-left )" whose radius and strength are just artificially-adjustable parameters with No power to predict anything.
(Fig.3) Each atom should be treated as a real component for constructing bigger molecular devices. ← We don't need the useless fruitless quantum mechanical calculation of total and exchange energies at all
All tangible physical objects with definite sizes and shapes on the earth are movable separately by pushing and pulling them using forces such as "contact force" that is real Pauli repulsion.
And all these physical separable objects are made of atoms and electrons, so we should be able to treat each atom and electron as a real separate physical object with definite size and shape, and move them separately using real forces like components for buildings.
Like constructing cars, buildings and machines by moving and combining parts and components with known measurable sizes and shapes, if we can know the concrete shape and size of each atom and molecule, we can construct any useful nano-machines potentially curing diseases by moving and putting them together.
↑ We already have this technology of measuring and moving each single atom using atomic force microscopes, but we still cannot construct useful nano-machines, Why ?
↑ In this process (for constructing cars, buildings or molecular nano-machines ), we do Not need the useless meaningless quantum mechanical calculations of (fake) total energies E (= or Hamiltonian H ) of all atoms and electrons of the whole buildings at all ( this p.6 ).
↑ We can build practical cars or machines, even if we do Not calculate the meaningless time-consuming Schrödinger equations, total energies and unphysical exchange energies.
But in the old quantum mechanical procedure, it is impossible to know the true atomic wavefunctions or vague (probability) shapes, unless we can calculate Schrödinger equations and get these maningless total energies using artificially-chosen Pauli exchange antisymmetric wavefunctions.
The problem is that except for the simplest one-electron hydrogen atom whose energies agree with Bohr's realistic atomic model, quantum mechanics cannot solve any Schrödinger equations for multi-electron atoms and molecules.
↑ At this moment of unsolvable Schrödinger equations, it is intrinsically impossible for any quantum mechanical methods to know the true atomic shapes (= probability wavefunctions ) or total energies.
In spite of these unsolvable useless quantum mechanical equations, physicists try to artificially choose fake wavefunctions and pseudo-potential energies called exchange-correlation energy functionals with many freely-adjustable parameters to illegitimately obtain fake total energies in quantum mechanics and its most-widely-used one-pseudo-electron DFT approximation.
Quantum mechanical models must expand these artificially-chosen fake electron's wavefunctions using basic unit wavefunctions called basis sets (= artificial choice of basis sets is just "art", Not science ) which are often linear combinations of plane waves with freely-adjustable coefficient parameters c especially in calculating molecules and metals by one-pseudo-electron DFT ( this p.2-18, this p.7-DFT Calculations of hBN/Ir ).
And they have to construct the annoyingly complicated Pauli antisymmetric wavefunction or Slater determinants by combining these artificially-chosen basis functions or basis sets where each electron's (sub-)wavefunction must be orthogonal (or orthonormal ) to each other ( this p.15, this p.26 ), which unphysical quantum mechanical rules take physicists an enormous amount of time without giving real physical pictures or mechanism.
Each electron's wavefunction, basis set or plane wave allegedly expressing electrons has to always spread over all space without clear boundaries, which means quantum mechanical model cannot give the concrete shape and size to each atom and electron.
And the quantum mechanical unphysical Pauli exchange energy allegedly caused by (pseudo-)kinetic energy change lacks real (exchange) force or physical meaning ( this p.4-lower, this p.3 ).
So according to the quantum mechanical model, contrary to the actual fact, physicists are supposed to be unable to even push or pull each atom using real forces, instead, they are blindly forced to obtain fake total energies E (= because this is the only way of useless quantum mechanics guessing the electron's pseudo-behavior ) by integrating chosen antisymmetric wavefunctions with chosen exchange pseudo-potential energies in vain.
↑ This meaningless quantum mechanical procedure for trying to obtain (pseudo-)-total energies instead of directly giving the concrete shape or force to each atom (= calculating total energies of all atoms and electrons composing buildings or cars is an unnecessary step for constructing practical buildings or cars ) that physicists have blindly relied on for a long time without exploring the deeper real physical mechanism is the reason why our basic science has come to a deadend with No practical application.
(Fig.4) choose fake wavefunctions or linear combinations of basis-set functions with freely-adjustable coefficient parameters. → insert these fake chosen wavefunctions into DFT energy equations for getting fake total energy E → adjust and find the coefficient values giving the lowest total energy. ← repeat this very time-consuming procedure until the chosen coefficient values converge to the fixed values. = quantum mechanical SCF or DFT
All quantum mechanical ab-initio or first-principle methods including its most-widely-used one-pseudo-electron DFT (= Kohn-Sham ) approximation use the extremely time consuming procedure for obtaining fake total energy E called self-consistent field (= SCF ) method ( this-lower, this p.17~22(or p.11~16) ), which needs many iterative calculations.
First of all, we cannot move each quantum mechanical electron's wavefunction like a real ball or object, which means any quantum mechanical atomic models are unusable for building useful nano-machines by pushing, pulling and moving each atom.
In quantum mechanical procedure, first, physicists have to artificially choose fake electron's wavefunctions that are spreading out over the whole molecule and space as linear combinations of basis-set functions (= atomic orbitals or plane waves, this p.6-14 ) with freely-adjustable coefficient parameters assigned to each (plane wave) basis-set wavefunction.
The point is physicists cannot move or change the positions of these artificially-chosen electron's basis-set wavefunctions which are often (hydrogen) atomic orbitals or plane waves ( this p.30-40 ).
↑ Using the (hydrogen) atomic orbital basis wave-functions takes an enormous amount of time, so physicists often use the simplest plane wave basis sets spreading all over place, whose (de Broglie) wave's kinetic energy upper-limit must be artificially cut as adjustable parameters ( this p.13 ) for expressing the fictitious quantum mechanical electrons of molecules and metals.
All physicists can change or adjust is the "coefficients" of fictitious electron's plane-wave basis-set functions ( this p.41-44, this p.20 ) instead of moving the positions of the quantum mechanical electron's wavefunctions themselves.
↑ It means physicists cannot move each atomic electron's orbital or basis set functions, which must be fixed, hence, building useful nano-machines by moving each atom or quantum mechanical electron (orbital) is impossible as long as we rely on the useless quantum mechanical model.
Ab-initio or first-principle molecular dynamics (= AIMD, FPMD or Born-Oppenheimer-BO-MD ), which allegedly can deal with (fictitious) motions of electrons and nuclei, also employs this impractical quantum mechanical calculation method such as DFT just manipulating coefficients of artificially-chosen plane wave basis-set wavefunctions taking much time than the current fastest pseudo-classical molecular dynamics (= MD, this p.23-middle, this p.9-23 ), this ab-initio (or pseudo-classical) molecular dynamics cannot move each electron like a real object ( this p.29-53, this p.15-18, this p.10 ).
These quantum mechanical energy calculations such as ab-initio molecular dynamics take an impractically huge amount of time for their iterative calculations seeking the consistent coefficient values giving the lowest energies with self-consistent field or SCF methods ( this p.1-right-lower, this p.11-16, this p.6 ).
In quantum mechanical SCF methods, physicists insert the chosen electron's wavefunctions (= chosen fixed plane wave basis functions + changeable coefficients ) and the resultant electron's density (= ρ(r) or n(r) ) consisting of those chosen wavefunctions into the total energy equations, and integrate them to get the (fake) total energy E, instead of solving the unsolvable Schrödinger equations.
And then, they differentiate these total energy equations with respect to the chosen wavefunctions or coefficients to adjust and find the coefficient values that give the extreme values or lowest total energies within the artificially-chosen-wavefunctions, which is called variational method ( this p.34-41 ).
By solving this variational equations, which take an enormous amount of time, they can get the coefficients ( this p.5 ) and total energies.
↑ But these obtained coefficients by calculating variational equations only one time still cannot give the lowest total energy values due to the time-consuming ab-initio molecular dynamical self-consistent (= SCF ) iterative method ( this p.68, this p.23-right, this p.19 ).
Physicists must use these obtained coefficients (= by solving variational equations as shown in above figure, called diagonalization ) to get the electron's wavefunctions and DFT density (= ρ ) consisting of these coefficients and fixed plane wave functions, obtain total energies, and solve the newly-obtained variational equations many, many times ( this p.5 ), until the coefficients (= c ) converge to the single fixed values, which exhausting time-consuming method is called "iterative energy minimization or self-consistent SCF ( this p.6-7, this p.9, this p.22, this p.22 )".
The iterative way of getting these converged coefficients giving the lowest total energy within chosen basis wavefunctions by this time-consuming self-consitent variational methods is also called "Roothaan–Hall SCF ( this p.30-31, this p.8, this p.3-10 )."
And in this standard quantum mechanical self-consistent-field (= SCF ) methods, the total energy (or coefficients ) often fails to converge to the single fixed lowest-energy value especially in large molecules ( this p.9 ), which is also one of fatal problems of ab-initio quantum mechanical methods such as Hartree-Fock, DFT and ab-initio Born-Oppenheimer molecular dynamics.
This time-consuming calculation method is the standard quantum mechanical procedure for getting (fake) total energy E values.
As I said, this obtained total energy E is Not the true total energy, because the original multi-electron Schrödinger equations are unsolvable, and physicists have to choose artificial basis-set wavefunctions and fake exchange-correlation energy functionals in one-pseudo-electron DFT ( this p.10-27, this p.12-14 ).
And the fact that physicists can adjust only "coefficients" and cannot change each atomic orbital (= or its position ) or plane wave means quantum mechanical methods cannot move each electron's wavefunction or atom from one place to another, which quantum mechanical nonphysical methods are useless for constructing bigger useful nano-machines ( this p.37-42 Chapter-5 ).
(Fig.5) Even when two atoms hit each other, quantum mechanical fictitious electrons and nuclei cannot move realistically, unlike two balls hitting !
When two balls hit each other, these balls repel each other, and fly away in the opposite directions separately, which is the real objects' behavior.
These balls are made of atoms and electrons, so real atoms and electrons should also behave like these separable and movable balls, when two atoms hit each other.
But according to the contradictory quantum mechanics, these atoms hitting each other can Not bahave like real hitting objects, which means quantum mechanical atomic and electron models lack reality, and cannot be used for practical nano-technology that requires each different atom with separable electrons to move differently and separately from other different atoms.
When two balls or two atoms hit each other, Pauli repulsion starts to kick in between them, and eventually these balls move away in the opposite directions separately.
But as I said, this quantum mechanical Pauli repulsion is Not a real force but a fictitious exchange energy lacking exchange force.
In order to express these Pauli repulsive exchange energies lacking real forces, each electron must always spread over all different atoms simultaneously to satisfy unphysical Pauli antisymmetric wavefunction or Slater determinants.
So even when two atoms hit each other, each electron must always spread over all these two atoms like fictitious plane waves with their electrons' positions unchanged.
Instead of each electron actually moving, according to quantum mechanical ab-initio molecular dynamics, the unphysical "coefficients" of each electron's fictitious (artificially-chosen) spreading plane wave functions are supposed to change ( this p.11-13 ). unlike the case of two real balls hitting each other.
Ab-initio or first-principle molecular dynamics (= AIMD or FPMD ) has two time-consuming calculation methods called Born–Oppenheimer MD (= BOMD ) and Car-Parrinello MD (= CPMD ), both of which use the unphysical spreading plane wave as (valence) electrons combined with core electrons' pseudo-potential ( this p.23-33, this p.10-12, this p.41, this p.3-right-lower ).
In this Born–Oppenheimer MD, electrons expressed as the spreading plane wave and nuclei are supposed to be gradually "moving" by Coulomb electric force between them.
↑ But as I said, these fictitious quantum mechanical electrons must always spread out over all atoms, and can change only their meaningless "coefficients", so nuclei can 'feel' only this meaningless change of coefficients of fictitious electron's spreading plane waves, and cannot move like real balls, either.
All the quantum mechanical methods such as Hartree-Fock, molecular orbital (= MO ), DFT, and ab-initio-molecular dynamics impose the unphysical time-consuming constraint where each electron's wavefunction or sub-wavefunction (= one-pseudo-electron-DFT case ) must be always orthonormal or orthogonal to other (sub-)wavefunctions, which means (overlap) integrals of any two different (sub-)wavefunctions must be zero ( this p.15-lower, this p.4-right-upper, this p.6 ).
↑ This quantum mechanical strict, meaningless unphysical constraint of "orthogonal wavefunctions" requires each (sub-)wavefunction to be always a linear combination of all different atoms, which means every single electron must be always unrealistically spreading out over all different atoms in the system as a unmovable and inseparable electron's probability wave, unlike a real movable ball.
Of course, the interactions between quantum mechanical electrons, and interactions between nuclei and the electrons cannot utilize real Pauli repulsion having definite force directions, because quantum mechanical Pauli exchange energies cannot be treated as real force. ← Only weak Coulomb force without strong Pauli repulsion is Not enough to describe actual behavior of atomic collisions.
In the Born–Oppenheimer molecular dynamics (= BO-MD ), each time the nuclear positions change (= by fictitious electron's spreading plane wave ) at the time interval of about 1-10 femtoseconds (= fs ), physicists have to perform the very demanding iterative self-consistent DFT total energy calculations, which unrealistically take much time ( this p.40 ), hense useless for actual technology.
The other a little faster ab-initio molecular dynamics is called "Car-Parrinello MD (= CPMD )" which also forces physicists to give up real electron's motion and prepare a fake electron with fictitious changeable mass μ to express the fictitious electron's acceleration = the second-order time-derivative of this fictitious electron's wavefunction ( this p.20-22, this p.8-9, this p.25-28 ).
As I said, unlike a real object, we cannot move or accelerate the quantum mechanical spreading electron's wavefunction, so physicists have to pretend that this artificially-prepared fake electron with fictitious mass μ "appears to be accelerated" while all they do is just tweak the meaningless coefficients (= c ) of the fictitious electron's fixed spreading plane waves ( this p.3-7 ).
It is arranged that when this fictitious acceleration (= fictitious electron's mass μ × second derivative of the chosen wavefunction ) of the fake electron of Car-Parrinello MD becomes zero, this equation is supposed to be equal to the original DFT or Kohn-Sham self-consistent field (= SCF ) equation ( this p.2-left-lower ).
But the calculations of the original DFT SCF energy equations take an unrealisitically large amount of time.In Car-Parrinello MD, at the time interval of about 0.1 fs (= 10 times shorter time interval, hence, 10 times more frequent calculation steps needed than Born–Oppenheimer MD, this p.16, this p.2 ), physicists just slightly change the coefficients of the chosen electron's spreading plane wavefunctions (= instead of moving the localized electron's wavefunction's position itself ) by fictitiously "accelerating" the fake electron, without reaching the lowest-energy states at each calculation step, which can save time ( this p.5-6, this p.2-right, this p.16-right-upper ).
↑ But even this a little faster Car-Parrinello MD also takes an enormous amount of time, hence this ab-initio MD is also inapplicable to describing ordinary chemical or biological reactions taking much more time (= usually taking seconds, this p.3 2nd-paragraph ) than the Car-Parrinello MD's limited calculation time of only 10~100 picoseconds (= more time-consuming than the pseudo-classical MD that is also useless, unable to simulate more than microseconds ), so impractical for drug discovery ( this p.19, this 3rd-paragrpah, this p.13-upper, this p.2 2nd-paragraph ).
As seen here, unlike real movable and separable ball-like objects, it is intrinsically impossible to move the fictitious quantum mechanical electrons and nuclei due to their contradictory exchange energy, which is the main reason why quantum mechanical atomic model is inapplicable to actual practical nano-technology or building useful nano-machines forever.
It is surprising that this unreal quantum mechanical model such as Car-Parrinello molecular dynamics (= CPMD ) based on fictitious electron's mass, artificially-chosen pseudo-potential and the meaninglessly-spreading plane wave-like electron ( this p.2-left-2nd-paragraph, this p.1-right ) is used even in the latest molecular researches ( this p.1-right-lower ).
IBM also used this impractical Car-Perrinello or CPMD model with unphysical pseudo-potential, plane wave and artificially-chosen semiempirical energy term for trying to describe some small molecules handled by atomic force microscopes ( this p.14, this p.10-calculation, this p.5-Pauli repulsion this p.8-DFT calculation ) in vain. → It led to No practical application.
↑ This miserable fact that the current mainstream physics has to rely on fictitious electron's mass model as the best ab-initio molecular-simulating tool shows that all the quantum mechanical atomic models are hopelss and impractical forever.
(Fig.6) Quantum mechanical model is useless and ignored by biologists and chemists researching cells or proteins observed by atomic force microscopes.
One-pseudo-electron density functional theory (= DFT ) or Kohn-Sham model is the most-widely-used quantum mechanical approximation in physics and chemistry.
But in fact, all quantum mechanical models such as DFT can be used only for non-practical researches on very small molecules.
In researches on all other medium~large-sized molecules, proteins and cells, scientists are unable to utilize the impractical time-consuming quantum mechanical models such as DFT, hence, the practical use of quantum mechanics for biology, medicine or drug discovery is hopeless.
The quantum mechanical DFT approximation is often used in researching only one or several small molecules observed by atomic force microscopes.
↑ The point is DFT has to artificially choose different fictitious exchange-correlation energy functionals with many freely adjustable parameters such as pseudo-potential, empirical van der Waals-dispersion and DFT-U functionals ( this p.3-right ) in different situations ( this p.6-left-lower, this p.8-left-lower, this p.4-DFT-calculation ), because No universally-exact DFT functional has been found.
It is known that all DFT exchange-correlation functionals failed to give the exact total energies especially in larger molecules and metals ( this p.5-left-lower, this p.1-left ).
So physicists actually utilizing this DFT full of a lot of errors tend to avoid mentioning their incorrect total energies (in their research papers), which are useless, and instead, they focus only on "the relative energies or other values" where intrinsic DFT errors could be masked.
And physicists often try to explain the molecules observed by atomic force or scanning tunnel microscopes using unreal quasiparticle models ( this p.11-polaron-quasiparticle ), detached from reality.
In research on the medium-sized ~ large molecules such as graphene and COVID-19 protein, both quantum mechanics and its one-pseudo-electron DFT approximation take too much time and tend to give a lot of errors, so (pseudo-)classical molecular dynamics (= or MD ) with the empirically-obtained pseudo-potential energies called force field parameters are used ( this p.8-MD simulation, this p.11-molecular dynamics simulation, this p.8-molecular-dynamics simulation ).
But these (pseudo-)classical force fields of classlcial molecular dynamics cannot treat real electrons, so it cannot handle any chemical reactions involving bond breaking and formation ( this p.4-last, this p.5-left ).
And classical molecular dynamics (= MD ) has to prepare an enormous number of free-parameters such as bond lengths, bond angles and fictitious non-integer partial charges in each different molecules, which often fail ( this p.2-left-last~right-upper ) and cannot be used as the universally-exact parameters = Non-transferable, which means the force field bond parameters obtained from one molecule cannot be used in other molecules ( this p.2-1st-paragraph, this p.9-10, this p.1-right-last-paragraph ).
Furthermore, even this current alleged fastest molecular-simulation method = (pseudo-classical) molecular dynamics (= MD ) takes an unrealistically too much time for medium~large molecules (= ab-initio MD based on quantum mechanical DFT takes much, much more time than this pseudo-classical MD, so more impractical, this p.2-introduction-1st-paragraph ), hence, it is inapplicable to practical simulation of molecules or porteins observed by atomic force microscopes (= AFM ).
This introduction-11th-paragraph says
"In principle, it should be possible to compare experiment with MD simulations. However, AFM (= atomic force microscope ) experiments usually take place on microsecond to millisecond time scale, or even longer, which is out of reach of standard unbiased MD (= molecular dynamics ) simulations."
In the current chemical and biological researches on observing larger molecules, proteins, nano-particles and cells by atomic force microscopes, No quantum mechanical methods such as DFT or No classical molecular dynamics are used, because all the current molecular-simulating methods, whether they are quantum or not, are inapplicable to practical science.
In practically-large molecules, proteins or nano-particles, researchers are unable to use the time-consuming (useless) quantum mechanics, DFT or pseudo-classical molecular dynamics (= MD ).
Instead, they have to give up considerting actual intermolecular interactions (= basic science stops progressing ), and rely on biological tools such PCR, cloning, immunoblotting.. using natural antibodies or enzymes obtained from natural bacteria, virus or animals which can Not be designed nor made from the (useless) quantum mechanical calculations, as shown in these articles making No mention of quantum mechanics, DFT or molecular dynamics ( this p.6-8, this p.2-4, this p.6, this p.6, this p.7-10, this p.11-12, this p.5-6, this p.3-6 ).
↑ It means all the current applied-science researches on biology, chemistry and medicine, which are unable to use any atomic-simulating methods such as quantum mechanics, molecular dynamics or other real atomic models, are unable to look into or utilize actual atomic or molecular interactions, hence, all these current applied science is useless and unusable for curing deadly diseases or drug discovery.
(Fig.7) All the current mainstream computing methods are useless and too time-consuming to be used for large proteins or drug discovery forever. But physicists Never tried to explore deeper physical meaning for replacing them by more practical, simpler realistic methods. ← Science stops progressing.
This current contradictory basic quantum mechanics (= QM ) made the (pseudo-)classical molecular dynamics (= MD ) or molecular mechanics (= MM ) also focus only on artificially adjusting many ad-hoc empirical force field parameters in vain, without delving into the underlying deeper electron's mechanisms for finding the better methods ( this p.2-first-paragraph, this p.1 2nd-last-paragraph ).
These (pseudo-classical) molecular dynamics and molecular mechanics are also forced to calculate its meaningless total energies (= force fields ) taking too much time with poor prediction power, because their force field total energy must include the intermolecular Lennard-Jones potential parameters incorporating unphysical Pauli exchange energies lacking physical exchange force.
In the (pseudo-)classical moelcular dynamics (= MD ) or molecular mechanics (= MM ) with empirically-fitted force field potential energies lacking real electrons' behaviors, they cannot explain any chemical and biological reactions involing electrons' transfer such as bond breaking, hence not accurate ( this 2nd-paragraph, this p.11-2.6, this p.3-lower ).
Ab-initio molecular dynamics based on unphysical quantum mechanics and one-pseudo-electron DFT model is useless, unable to predict any physical values ( this p.2 ) due to its artificially choosing fictitious exchange energy functional ( this p.3 ), though the quantum mechanical ab-initio molecular dynamics (= mostly based on DFT ) is much more time-consuming than (pseudo-)classical molecular dynamics or mechanics ( this-introduction-1st-paragraph, this-introduction-1st-paragraph ).
So physicists try to combine the time-consuming quantum mechanical methods (= QM ) such as one-pseudo-electron DFT approximation and the empirical molecular mechanics (= MM ) by artificially partitioning the whole single molecule or protein into QM ( this p.12-right ) and MM regions ( this p.4-last ).
This hybrid methods combining quantum mechanics (= QM ) and classical molecular dynamics or mechanics (= MM ) are called QM/MM.
The problem is this hybrid QM/MM methods are also extremely time consuming ( this p.1-right-last ), and they need more freely-changeable complicated parameters which must be artificially-adjusted to experimental results ( this p.2-left, this p.9-lower ).
The serious problems and errors tend to happen especially in the boundary between quantum mechanical DFT (= QM ) and the classical force field (= MM ) regions ( this p.2, this p.5-last-paragraph ).
Physicists have to artificially introduce the hybrid QM/MM energy equation (= Hamiltonian H, this p.2 ) where quantum mechanical electrons and nuclei must be artificially connected to the fictitious classical atoms (= MM-atoms ) whose fake non-integer atomic (partial) charges must be artificially chosen in different atoms one by one ( this p.2-21 ).
↑ The change of the electrons' wavefunctions in quantum mechanical region (= often using gradually-changing Car-Parrinello DFT method based on fictitious electron's mass ) tend to affect these QM/MM boundary region and cause errors due to the fixed bond and partial charge parameters of MM regions.
And these QM/MM boundary interaction cannot incorporate the Pauli repulsion between quantum mechanical electrons and the fictitious classical atoms (= because these fictitious classical MM atoms don't separate electrons and nuclei ), which also cause errors such as "electron spill-out ( this p.4, this p.19, this p.3 2nd-paragraph )".
If the system includes the neutral MM atoms with zero atomic charges, they wrongly cannot interact with QM atoms.
All these current impractical quantum mechanical and molecular dynamics methods always demand to find the meaningless total energies of all atoms and electrons due to their incorporating unphysical Pauli exchange energies or Lennard-Jones potential.
Because the quantum mechanics can Not give any useful physical information such as concrete atomic shape, size, electron's bahavior, and atomic forces, unless the quantum mechanics solves the Schrödinger equations which are unfortunately unsolvable in any multi-electron atoms.
In the practical daily-life technology unlike pie-in-the-sky quantum mechanics or molecular dynamics, when we construct useful buildings, cars, planes and machines, we do Not need to calculate "total energies" of all atoms and electrons constituting the whole buildings and cars.
If we can know the basic property such as shape, hardness and stickiness (= ex. adhesive ) of each components, we can construct such useful buildings, cars and machines, even without wasting time in computing "total energies" of all electrons of the whole buildings.
Like constructing buildings and cars from parts, we should be naturally able to construct useful nano-machines for medical treatment from each atom and molecule whose basic properties such as shapes, sizes and bonding tendency can be easily measured and known by the current excellent technology of atomic force or scanning tunnel microscopes, even without bothering to calculate the meaningless total energies or creating fictitious exchange energies or force field pseudo-potentials.
The very weak intermolecular van der Waals force and hydrogen bond energies, which are less than 0.1 eV, play an important role in the actual biological and enzymatic reactions.
Quantum mechanical calculation of the total energies which must always contain all the inner and outer electrons by artificially choosing fake electrons' wavefunctions easily cause resultant energy fluctuations and errors, because the inner electrons's (ionization) energies (> 1000 eV ) are often far greater than the very weak van der Waals energies (< 0.1 eV ), which invalidate the tedious calculations of extremely large total energies easily masking the very weak van der Waals energies.
Furthermore, in the actual enzymatic reactions, calculating and comparing (absolute) total energies of the initial and final products for predicting reactions is pointless, because the thermally-fluctuating activation energies irrelevant to the protein's total energies play the important role in deciding whether the reactions happen or not.
So we have to give up the current hopeless molecular simulating methods such as quantum mechanical one-pseudo-electron DFT and time-consuming molecular dynamics, and find more practical, realistic and simpler atomic models with real movable electrons and forces (= eliminating unphysical "exchange energy" that is the main culprit of stopping innovation ), which can eventually construct useful nano-machines even without calculating the meaningless total energies.
But the current 100-year-old religion called "quantum mechanics" has peremptorily prevented us from seeking the deeper true atomic picture and mechanism, which unscientific attitude of the current mainstream science and academia has eliminated any chances of enabling new scientific progress forever, making our life incovenient and unhappy by forcing us to meaninglessly "eat insects" and "ban gas stove" based on the fictionally-created "science".
(Fig.8) Reason why universally exact exchange correlation functional of DFT is impossible to find.
Any quantum mechanical multi-electron methods such as Schrödinger equations with Pauli antisymmetric wavefunctions failed to give right energies such as van der Waals force due to their inability to exclude unnecessary Pauli repulsive exchange energies.
So physicists came to rely on quantum mechanical fictitious one-electron approximation called density functional theory (= DFT ) or Kohn-Sham theory which outrageously replaces all different electrons in the system by only one pseudo-electron model ( this p.3-5 ).
DFT needs to add some fictitious ad-hoc exchange potential energies called "exchange-correlation functionals" to the original quantum mechanical equations to deceptively get the energy values close to the experimental values.
As long as we cannot find the universally-exact exchange-correlation functional applicable to any molecules and proteins, all these DFT energy calculations are invalid, illegitimete ( this p.10, this p.2-first-paragraph ) and meaningless ( this p.15 ).
So far, no matter what fictitious exchange-correlation energy functionals are artificially created, physicists always encounter the cases where those newly-created functionals fail ( this p.17, this p.3-lower, this p.13-upper ).
The current most popular exchange correlation functional is B3LYP functional which was created by empirically fitting its parameters to experimentally-obtained energy values of small atoms ( this p.8-hybrid functional, this p.17 ).
In larger atoms, molecules and metals, even this most popular B3LYP functional is known to disagree with experimental results ( this p.64, this p.2-6, this p.2 ).
This abstract says
" B3LYP model consistently underestimates the reaction energy, even when extremely large basis sets are employed. The error is systematic and cumulative, such that the reaction energies of reactions involving hydrocarbons with more than 4−6 C−C bonds are predicted quite poorly."
This p.8 says
" The good performance of B3LYP, especially for organic molecules, has been demonstrated in a large number of studies and made it the most-used XC functional of the past decade. However, B3LYP shows larger and less systematic errors for transition metal compounds, and its accuracy decreases for larger molecules."
↑ Impossibility of finding the univesally-exact DFT exchange energy functional ( this p.3-lower ) is one of reasons why physicists cannot proceed to combine more atoms and molecules for constructing some useful nano-machines using atomic force microscopes in addition to their unrealistically time-consuming energy calculations, as long as they rely on the current dead-end mainstream quantum mechanical methods including DFT atomic model.
Even in smaller molecules, physicists gave up calculating total energies by quantum mechanics and DFT which often fail to give the exact (absolute) total energies ( this p.18-lower, this p.7, this p.16-right ).
Instead, they focus only on giving some "(deceptive) relative energies" which could artificially cancel the errors of two (absolute) total energies (= so that the absolute total energy-level-1 with error minus the absolute total energy-level-2 with error is equal to the energy-level-1 minus energy-level-2 = relative energy ) by adjusting various ad-hoc parameters, which no longer express the real energy results or electron's densities.
Here I show one typical example proving the universally-exact DFT exchange-correlation functional is impossible, no matter what artificial functionals are created or chosen.
In the upper figure, the case ① is one hydrogen molecule (= H2 ) repelling one acetylene (= HCCH ) with triple CC bonds by two intermolecular Pauli repulsions (= φ7 and φ8 ).
The case ② is one ethylene (= H2C=CH2 ).
Both these ① and ② cases contain the same total 12 valence electrons (= two carbons with 4 valence electrons + four hydrogens with 1 valence electron ), which means both these cases have the same total electron density = ρ(r).
One-electron DFT exchange-correlation functional or Coulomb energies consisting of this same electron's density ρ(r) are indistinguishable and same in both these cases.
But the case ① contains the total eight bonds (= φ1 ~ φ8 ) = six covalent bonds + two non-covalent Pauli repulsions.
And the case ② contains only the total six covalent bonds.
In one-pseudo-electron DFT model's kinetic energy terms expressing fictitious Pauli repulsive or molecular bond exchange energies, the electron density ρ(r) must be divided into fictitious non-interacting subwavefunctions (= φ1, φ2 .. ) each of which should express each bond's property and strength.
It means each bond strength (= related to the amount of electron's charge density contained in each bond or subwavefunction φ ) of the case ① (= 12 electrons' density divided by 8 bonds ) is weaker and more diluted than the case ② (= 12 electrons' density divided by 6 electrons ).
↑ This disagrees with the fact that all C-H bond strengths (= bond energy or attractive bond exchange energy expressed by constructively-interfering wavefunctions or kinetic energy decrease ) in both the acetylene and ethylene are almost the same.
As a result, the universally-exact exchange correlation functional (= which becomes the same in both ① and ② upper cases due to both containing the same 12 electrons ) that could fix this discrepancy caused in the kinetic (exchange) energy term is impossible to find.
So all the current quantum mechanical methods and its most widely-used one-pseudo-electron DFT model are proved to be false due to the impossibility of finding the universally exact exchange-correlation functional, which is non-existent.
2023/1/28 updated. Feel free to link to this site.