Canonical Statistical Averages of Coupled Quantum-Classical Systems
Canonical Statistical Averages of Coupled Quantum-Classical Systems
复制标题
耦合量子经典系统的规范统计平均值
DOI：
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发表时间：
1993
期刊：
影响因子：
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通讯作者：
E. Tosatti
中科院分区：
文献类型：
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作者：
F. Mauri;R. Car;E. Tosatti
本文研究了Nose-Hoover恒温器耦合到一个混合量子经典系统所产生的热平衡分布，该系统的时间演化被认为是Escherfest（E）型或Car-Parrinello（CP）型。它被发现，无论是E或CP动力学导致正确的平均量子子系统。引入了一种新的经典修正CP动力学，它模拟了能级量子化，并在对轨迹进行适当的重新加权后产生正确的量子平均值。我们支持我们的理论公式与数值模拟一个简单的模型系统。
We study the thermal-equilibrium distribution generated by a Nose-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.