刚性转子的路径积分蒙特卡罗模拟及其在水中的应用
Path integral Monte Carlo simulations for rigid rotors and their application to water
摘要：
在这项工作中，路径积分公式的刚性转子，提出了由Müser和伯尔尼[物理。{ \bf 77}，2638（1996）]中详细描述。它示出了如何可以使用这个配方来执行水的蒙特卡罗模拟。我们的数值计算结果表明，而水的一些属性可以准确地再现使用经典模拟的经验潜力，隐含地，包括量子效应，其他属性只能定量描述时，明确纳入量子效应。特别是，量子效应在描述低温下冰相的状态方程、低温下冰的结构以及液态水和冰相的热容时是极其相关的。它们在冰相的相对稳定性中也起次要作用。
英文摘要：
In this work the path integral formulation for rigid rotors, proposed by Müser and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of water. Our numerical results show that whereas some properties of water can be accurately reproduced using classical simulations with an empirical potential which, implicitly, includes quantum effects, other properties can only be described quantitatively when quantum effects are explicitly incorporated. In particular, quantum effects are extremely relevant when it comes to describing the equation of state of the ice phases at low temperatures, the structure of the ices at low temperatures, and the heat capacity of both liquid water and the ice phases. They also play a minor role in the relative stability of the ice phases.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
