Abstract
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.
Original language | English (US) |
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Pages (from-to) | 431-436 |
Number of pages | 6 |
Journal | EPL |
Volume | 24 |
Issue number | 6 |
DOIs | |
State | Published - Nov 20 1993 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy