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The Journal of Chemical Physics

Representable local kinetic energy

Leon W. Cohen

Published May 1, 1984• 93 citations
Publisher

Abstract

An infinite set of expressions for the local kinetic energy are derived using proper joint distributions of position and momentum. The joint distributions yield the correct quantum marginal distributions and are positive. This assures that the local kinetic energy is positive.
DOI
10.1063/1.447257

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We propose and investigate a procedure to measure, at least in principle, a positive quantum version of the local kinetic energy density. This procedure is based, under certain idealized limits, on the detection rate of photons emitted by moving atoms which are excited by a localized laser beam. The same type of experiment, but in different limits, can also provide other non-positive-definite versions of the kinetic energy density. A connection with quantum arrival time distributions is discussed.
We consider the local value of an operator for a given position or momentum and, more generally on the value of another arbitrary observable. We develop a general approach that is based on breaking up Aψ(x) as Aψ(x)ψ(x)=Aψ(x)ψ(x)R+iAψ(x)ψ(x)I where A is the operator whose local value we seek and ψ(x) is the position wave function. We show that the real part is related to the conditional value for a given position and the imaginary part is related to the standard deviation of the conditional value. We show that the uncertainty of an operator can be expressed in two parts that depend on the real and imaginary parts. In the case of the position representation, the expression for the uncertainty of an operator shows that there are two fundamental contributions, one due to the amplitude of the wave function and the other due to the phase. We obtain the equation of motion for the conditional values, and in particular, we generalize the Ehrenfest theorem by deriving a local version of the theorem. We give a number of examples, including the local value of momentum, kinetic energy, and Hamiltonian. We also discuss other approaches for obtaining a conditional value in quantum mechanics including using quasi-probability distributions and the characteristic function approach, among others.
A quasiclassical expression for the kinetic energy of interacting quantum many-body systems is derived from the full quantum expression for the kinetic energy as derived by means of the Fourier path integral representation of the canonical many-body density matrix of such systems. This quasiclassical form of the kinetic energy may be cast in the shape of thermodynamic expectation values w.r.t. to the classical Boltzmann distribution of the many-body system, which involves only the many-body interaction in contrast to the full Fourier path integral quantum distribution, which carries contributions also from the many-body kinetic energy operator. The quasiclassical quantum correction terms to the classical Boltzmann equipartition value are valid when the product of temperature and particle mass is large and then lead to significant technical simplifications and increase of speed of Monte Carlo computations of the quantum kinetic energy. The formal findings are tested numerically in quantum Fourier path integral versus classical Monte Carlo simulations.