TY - JOUR
T1 - Canonical Statistical Averages of Coupled Quantum-Classical Systems
AU - Mauri, F.
AU - Car, Roberto
AU - Tosatti, E.
PY - 1993/11/20
Y1 - 1993/11/20
N2 - We study the thermal-equilibrium distribution generated by a Nosé-Hoover thermostat coupled to a mixed quantum-classical system, whose time evolution is taken to be either Ehrenfest (E), or Car-Parrinello (CP) type. It is found that neither E or CP dynamics lead to the correct averages for the quantum subsystem. A new classical modified CP dynamics is introduced which mimics the level quantization and yield the correct quantum averages after a suitable reweighting of the trajectories. We support our theoretical formulation with numerical simulations on a simple model system.
AB - We study the thermal-equilibrium distribution generated by a Nosé-Hoover thermostat coupled to a mixed quantum-classical system, whose time evolution is taken to be either Ehrenfest (E), or Car-Parrinello (CP) type. It is found that neither E or CP dynamics lead to the correct averages for the quantum subsystem. A new classical modified CP dynamics is introduced which mimics the level quantization and yield the correct quantum averages after a suitable reweighting of the trajectories. We support our theoretical formulation with numerical simulations on a simple model system.
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U2 - 10.1209/0295-5075/24/6/001
DO - 10.1209/0295-5075/24/6/001
M3 - Article
AN - SCOPUS:84956086277
SN - 0295-5075
VL - 24
SP - 431
EP - 436
JO - Journal de Physique (Paris), Lettres
JF - Journal de Physique (Paris), Lettres
IS - 6
ER -