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International Journal of Quantum Chemistry

Extension of the quantum virial and Hellmann-Feynman theorems to the quantum statistical averages

Dušan Popov

Published Jan 1, 1998• 19 citations
Publisher

Abstract

In the present article, we extended the quantum virial and Hellmann–Feynman theorems to the quantum statistical averages, that is, to the thermal states. We obtained some new formulas which make possible expressing the thermodynamical observables of the system as functions of the moments of coordinates, as we see in a short example relating to the pseudoharmonical oscillator. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 159–165, 1998

DOI
10.1002/(sici)1097-461x(1998)69:2<159::aid-qua3>3.0.co;2-u

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In the present article, we extended the quantum virial and Hellmann–Feynman theorems to the quantum statistical averages, that is, to the thermal states. We obtained some new formulas which make possible expressing the thermodynamical observables of the system as functions of the moments of coordinates, as we see in a short example relating to the pseudoharmonical oscillator. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 159–165, 1998
In this article it will be introduced a new theorem, can be considered a generalization of Hellmann-Feynman theorem[1]. The latter used in conjunction with the quantization of the free energy[2] of a quantum system allows to derive strightly the electronic Heat variations of a quantum electronic system, in its condensed phase of eigenstates, showing its agreement with classical thermodynamics, making then possible to desing ab inito quantum models of the electronic structure in its thermodynamical states.
We present a simple derivation of the Hellmann–Feynman theorem at finite temperature. We illustrate its validity by considering three relevant examples, which can be used in quantum mechanics lectures: the one-dimensional harmonic oscillator, the one-dimensional Ising model, and the Lipkin model. We show that the Hellmann–Feynman theorem allows one to calculate expectation values of operators that appear in the Hamiltonian. This is particularly useful when the total free energy is available, but there is no direct access to the thermal average of the operators themselves.
Epstein’s [Am. J. Phys. 22, 613 (1954)] off-diagonal and higher-order extensions of the Feynman–Hellmann theorem, obtained by using the basic technique of parameter differentiation under the integral sign, are further pursued. Epstein’s rederivation of the Rayleigh–Schrödinger perturbation expansion is also extended to include the degenerate case. The same approach is also used to obtain the Lennard-Jones–Brillouin–Wigner perturbation theory. The quantum virial theorem and its off-diagonal generalization is deduced and its application is illustrated by taking the example of the linear harmonic oscillator. The semiclassical expression for the kinetic energy is obtained directly from the quantization condition.