用从头算分子动力学研究高压稳定液氢
Stable liquid Hydrogen at high pressure by a novel ab-initio molecular dynamics
摘要：
本文介绍了一种用量子蒙特卡罗方法计算电子系统分子动力学的有效方案。作用在离子位置上的（Born-Oppenheimer）力的评估通过两个主要成分来实现：i）以有限且小的方差计算力，这允许模拟大量原子，ii）通过适当的朗之万动力学，使用对应于力的统计噪声来驱动有限温度下的动力学。给出了氢的高密度相的第一个应用，支持在\simeq 300 GPa和\simeq 400 K下液相的稳定性。
英文摘要：
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the forces are computed with finite and small variance, which allows the simulation of a large number of atoms, ii) the statistical noise corresponding to the forces is used to drive the dynamics at finite temperature by means of an appropriate Langevin dynamics. A first application to the high-density phase of Hydrogen is given, supporting the stability of the liquid phase at \simeq 300GPa and \simeq 400K.
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