Nosé-Hoover sampling of quantum entangled distribution functions

DOI10.1016/S0378-4371(03)00281-4zbMATH Open1029.82505arXivcond-mat/0301625OpenAlexW3101909542MaRDI QIDQ1397331FDOQ1397331

D. Mentrup, J. Schnack

Publication date: 27 July 2003

Published in: Physica A (Search for Journal in Brave)

Abstract: While thermostated time evolutions stand on firm grounds and are widely used in classical molecular dynamics (MD) simulations, similar methods for quantum MD schemes are still lacking. In the special case of a quantum particle in a harmonic potential, it has been shown that the framework of coherent states permits to set up equations of motion for an isothermal quantum dynamics. In the present article, these results are generalized to indistinguishable quantum particles. We investigate the consequences of the (anti-)symmetry of the many-particle wavefunction which leads to quantum entangled distribution functions. The resulting isothermal equations of motion for bosons and fermions contain new terms which cause Bose-attraction and Pauli-blocking. Questions of ergodicity are discussed for different coupling schemes.

Full work available at URL: https://arxiv.org/abs/cond-mat/0301625

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zbMATH Keywords

molecular dynamics simulationindistinguishable particlesmany-particle wave functions

Mathematics Subject Classification ID

Quantum measurement theory, state operations, state preparations (81P15) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10)

Cites Work

• Title not available (Why is that?)
• Canonical ensembles from chaos
• Geometry of the time-dependent variational principle in quantum mechanics
• Quantum ergodic wavefunctions from a thermal nonlinear Schrödinger equation
• Exact canonical averages from microcanonical dynamics for quantum systems
• Nosé-Hoover dynamics for coherent states

Cited In (1)

• Horseshoes for Singly Thermostated Hamiltonians

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