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Communications in Mathematical Sciences

The classical limit of quantum observables in the conservation laws of fluid dynamics

Petr Plecháš, Mattias Sandberg, Anders Szepessy

Published Jan 1, 2019• 2 citations
Publisher

Abstract

In the classical work by Irving and Zwanzig [J.H. Irving and R.W. Zwanzig, J. Chem. Phys., 19, 1173-1180, 1951] it has been shown that quantum observables for macroscopic density, momentum and ener ...
DOI
10.4310/cms.2019.v17.n8.a5

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In the classical work by Irving and Zwanzig [Irving J.H. and Zwanzig R.W., J. Chem. Phys. 19 (1951), 1173-1180 ] it has been shown that quantum observables for macroscopic density, momentum and energy satisfy the conservation laws of fluid dynamics. This work derives the corresponding classical molecular dynamics limit by extending Irving and Zwanzig's result to matrix-valued potentials for a general quantum particle system. The matrix formulation provides the semi-classical limit of the quantum observables in the conservation laws, also in the case where the temperature is large compared to the electron eigenvalue gaps. The classical limit of the quantum observables in the conservation laws is useful in order to determine the constitutive relations for the stress tensor and the heat flux by molecular dynamics simulations. The main new steps to obtain the molecular dynamics limit is to: (i) approximate the dynamics of quantum observables accurately by classical dynamics, by diagonalizing the Hamiltonian using a non linear eigenvalue problem, (ii) define the local energy density by partitioning a general potential, applying perturbation analysis of the electron eigenvalue problem, (iii) determine the molecular dynamics stress tensor and heat flux in the case of several excited electron states, and (iv) construct the initial particle phase-space density as a local grand canonical quantum ensemble determined by the initial conservation variables.
Abstract We present novel aspects of a trajectory-based theory of massive spin-zero relativistic quantum particles. In this approach, the quantum trajectory ensemble is the fundamental entity. It satisfies its own action principle, leading to a dynamical partial differential equation (via the Euler-Lagrange procedure), as well as to conservation laws (via Noether’s theorem). In this paper, we focus on the derivation of the latter. In addition to the usual expected energy and momentum conservation laws, there is also a third law that emerges, associated with the conditions needed to maintain global simultaneity. We also show that the nonrelativistic limits of these conservation laws match those of the earlier, nonrelativistic quantum trajectory theory [J. Chem. Phys. 136, 031102 (2012)].