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

DOI10.4310/CMS.2019.V17.N8.A5MaRDI QIDQ2292669zbMATH OpenFDO

Authors Petr Plecháš, Mattias Sandberg, Anders Szepessy

Publication date 4 February 2020

Published in Communications in Mathematical Sciences (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1702.04368

zbMATH Keywords

conservation lawsheat fluxmolecular dynamicsstress tensorWeyl quantization

Mathematics Subject Classification ID

Hyperbolic conservation laws (35L65) Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) PDEs in connection with statistical mechanics (35Q82) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Geometry and quantization, symplectic methods (81S10) Molecular physics (81V55) Mathematical modeling or simulation for problems pertaining to statistical mechanics (82-10) Statistical thermodynamics (82B30) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10)

Abstract: 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.

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(3)

• On the structure of classical and quantum flows
• Kinetic equation for spatially averaged molecular dynamics
• Exponential decay estimates for fundamental matrices of generalized Schrödinger systems

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