Nosé–Hoover sampling of quantum entangled distribution functions

D. Mentrup and J. Schnack

Physica A: Statistical Mechanics and its Applications, 2003, vol. 326, issue 3, 370-383

Abstract: While thermostated time evolutions stand on firm grounds and are widely used in classical molecular dynamics (MD) simulations (J. Phys. Chem. B 104 (2000) 159), 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 (Physica A 297 (2001) 337). 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.

Keywords: Quantum statistics; Canonical ensemble; Ergodic behavior; Thermostat; Mixed quantum-classical system (search for similar items in EconPapers)
Date: 2003
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:326:y:2003:i:3:p:370-383

DOI: 10.1016/S0378-4371(03)00281-4

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