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The Journal of Chemical Physics

Local kinetic energy in quantum mechanics

Leon W. Cohen

Published Jan 15, 1979• 143 citations
Publisher

Abstract

The question of local kinetic energy in quantum mechanics is considered by using the phase space formulation of quantum mechanics. We derive the totality of possible quantum mechanical expressions for local kinetic energy and give a subset which satisfy Bader’s criterion. The different definitions that various authors have used are shown to be directly related to particular quasiprobability distributions and correspondence rules.

DOI
10.1063/1.437511

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In bound state quantum mechanics, one has statistical observables (based on P(x) where P is probability) such as spatial density d(x), potential energy density V(x)d(x) and kinetic energy density .5mv(x)v(x) d(x), where v(x) is the classical velocity obtained from .5mv(x)v(x) + V(x) = E. (Kinetic energy density can also be written as -1/2m W(x) d/dx d/dx W(x) where W(x) is the wavefunction). The energy of a state can be obtained by integrating these statistical observables i.e. Integral dx d(x) V(x) + Integral dx d(x) .5mv(x)v(x) = E. If one performs this integration for two different states, one may calculate the energy difference. This begs the question: why does quantum mechanics deal with conditional probabilities such as P(p/x) directly related to W(x)? The issue perhaps begins with the appearance of V(x) and E in the time independent Schrodinger equation. Kinetic energy (not kinetic energy density) should appear and be somehow linked to some motion. A question arises as to why the energy density is proportional to the spatial density i.e. Energy density = E d(x)? This is directly linked to the time-independent Schrodinger equation, but one may try to argue that classical energy conservation .5mv(x)v(x) + V(x) = E at each point x should hold in quantum mechanics with .5mv(x)v(x) equal to Sum over p p*p/2m P(p/x) where P(p/x) = fp exp(ipx)/W(x). If one, however, considers excited states written as Wn(x)= Wo(x)Hn(x) where Wo(x) is the ground state wavefunction, one finds that: -1/2m d/dx d/dx Hn(x) - 1/m [d/dx Wo(x)]/Wo(x) [d/dx Hn(x)] = E1 Hn(x) ((1)) In other words, an eigenvalue equation appears again with no V(x) present. If one assumes Hn(x) has physical meaning (i.e. is related to a phonon or photon), then ((1)) may suggest there is a physical principle in place, i.e. the idea that one must have a “constant” energy at each point x. Here E1 is strictly kinetic energy (although not all of it). This “principle” has consequences as it restricts the values of E1 (i.e. discrete eigenvalues) and leads often to a periodic Hn(x) which has direct effect on kinetic energy density and potential energy density. Thus, having Hn(x) interact with Wo(x) to produce a constant energy E1 times Hn(x) does affect kinetic and energy densities at each x point, just not kinetic energy itself (it is constant i.e. E1). The purpose of this note is to examine this possible principle behind quantum mechanics.

•Jul 5, 2019•0 citations
The question of local kinetic energy in quantum mechanics is considered by using the phase space formulation of quantum mechanics. We derive the totality of possible quantum mechanical expressions for local kinetic energy and give a subset which satisfy Bader’s criterion. The different definitions that various authors have used are shown to be directly related to particular quasiprobability distributions and correspondence rules.
Abstract There are several definitions of energy density in quantum mechanics. These yield expressions that differ locally, but all satisfy a continuity equation and integrate to the value of the expected energy of the system under consideration. Thus, the question of whether there are physical grounds to choose one definition over another arises naturally. In this work, we propose a way to probe a system by varying the size of a well containing a quantum particle. We show that the mean work done by moving the wall is closely related to one of the definitions for energy density. Specifically, the appropriate energy density, evaluated at the wall corresponds to the force exerted by the particle locally, against which the work is done. We show that this identification extends to two and three dimensional systems.
The problem of quantization in the phase-space formulation of quantum mechanics is considered. An integral equation for the phase-space eigenfunctions is derived which is equivalent to the standard eigenvalue equation for a quantum mechanical operator. A differential form is also given. A variational principle is derived for quasiprobability distributions. It is shown that the expected value of the classical Hamiltonian calculated with a trial quasiprobability distribution will be greater than the ground state energy only if the distribution is chosen from a certain class of functions. The notion of ψ-representability is introduced to classify these functions. They represent distributions which correspond to possible quantum mechanical states. Also, a general relation is given between different distribution functions.
The Schrodinger equation has been considered to be a postulate of quantum physics, but it is also perceived and derived heuristically as the quantum equivalent of the classical energy relation. We indicate that the Schrodinger equation cannot be a physical postulate, and we show that the heuristic derivations wrongly consider that the particle kinetic energy is proportional to the square of the momentum operator acting on the wavefunction. The correct term is proportional to the square of the momentum. Analyzing particle interactions, we realize that particles have multiple virtual motions and that each motion is accompanied by a wave that has constant amplitude. Accordingly, we define the wavefunction as the superposition of the virtual waves of the particle. As a result, quantum mechanics becomes a local and global theory, while in the traditional formulation it is a local theory. In several interaction settings we can tell what particle motions arise and explain the outcomes in simple and tangible terms. Most importantly, the mathematical foundation of quantum mechanics becomes clear and justified, and we derive the Schrodinger, Dirac, etc. equations as the conditions the wavefunction must satisfy at each space-time point in order to fulfill the respective total energy equation.
Correct use of the Wigner representation of quantum mechanics, which is realized with joint distributions of quasiprobabilities in phase space, requires the use of certain specific rules and attention to a number of properties which distinguish the quasiprobability from a true probability. This paper is mainly concerned with these problems. In the Wigner representation the quantum Liouville equation appears instead of the Schroedinger equation. The solution may have no physical meaning unless it is subjected to a necessary and sufficient condition which selects an allowed class of distributions which describe quantum-mechanical pure states. This condition contains Planck's constant and imposes, besides the uncertainty relations, severe restrictions on the possible form of the Wigner function. When this condition is satisfied, one can reconstruct the wave function from the Wigner function. In the case of an oscillator, the quantization condition for the energies of the stationary states does not follow from the Liouville equation, but from this supplementary condition. Unlike the true probability density, any Wigner function (except Gaussian ones) of a pure state takes on negative values. Another important peculiarity is that the quasiprobability is not concentrated on certain hypersurfaces, but is smeared out over the entire phase space. These and other features considered in this paper should be kept in mind when using the Wigner representation in quantum-mechanical problems.
In bound state quantum mechanics, one has statistical observables (based on P(x) where P is probability) such as spatial density d(x), potential energy density V(x)d(x) and kinetic energy density .5mv(x)v(x) d(x), where v(x) is the classical velocity obtained from .5mv(x)v(x) + V(x) = E. (Kinetic energy density can also be written as -1/2m W(x) d/dx d/dx W(x) where W(x) is the wavefunction). The energy of a state can be obtained by integrating these statistical observables i.e. Integral dx d(x) V(x) + Integral dx d(x) .5mv(x)v(x) = E. If one performs this integration for two different states, one may calculate the energy difference. This begs the question: why does quantum mechanics deal with conditional probabilities such as P(p/x) directly related to W(x)? The issue perhaps begins with the appearance of V(x) and E in the time independent Schrodinger equation. Kinetic energy (not kinetic energy density) should appear and be somehow linked to some motion. A question arises as to why the energy density is proportional to the spatial density i.e. Energy density = E d(x)? This is directly linked to the time-independent Schrodinger equation, but one may try to argue that classical energy conservation .5mv(x)v(x) + V(x) = E at each point x should hold in quantum mechanics with .5mv(x)v(x) equal to Sum over p p*p/2m P(p/x) where P(p/x) = fp exp(ipx)/W(x). If one, however, considers excited states written as Wn(x)= Wo(x)Hn(x) where Wo(x) is the ground state wavefunction, one finds that: -1/2m d/dx d/dx Hn(x) - 1/m [d/dx Wo(x)]/Wo(x) [d/dx Hn(x)] = E1 Hn(x) ((1)) In other words, an eigenvalue equation appears again with no V(x) present. If one assumes Hn(x) has physical meaning (i.e. is related to a phonon or photon), then ((1)) may suggest there is a physical principle in place, i.e. the idea that one must have a “constant” energy at each point x. Here E1 is strictly kinetic energy (although not all of it). This “principle” has consequences as it restricts the values of E1 (i.e. discrete eigenvalues) and leads often to a periodic Hn(x) which has direct effect on kinetic energy density and potential energy density. Thus, having Hn(x) interact with Wo(x) to produce a constant energy E1 times Hn(x) does affect kinetic and energy densities at each x point, just not kinetic energy itself (it is constant i.e. E1). The purpose of this note is to examine this possible principle behind quantum mechanics.