Nose-Hoover sampling of quantum entangled distribution functions

Autor(en): Mentrup, D
Schnack, J 
Stichwörter: canonical ensemble; COHERENT STATES; ergodic behavior; mixed quantum-classical system; MOLECULAR-DYNAMICS; Physics; Physics, Multidisciplinary; quantum statistics; thermostat
Erscheinungsdatum: 2003
Herausgeber: ELSEVIER SCIENCE BV
Journal: PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
Volumen: 326
Ausgabe: 3-4
Startseite: 370
Seitenende: 383
Zusammenfassung: 
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. (C) 2003 Elsevier B.V. All rights reserved.
ISSN: 03784371
DOI: 10.1016/S0378-4371(03)00281-4

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