Quantum Monte Carlo simulation of the high-pressure molecular-atomic crossover in fluid hydrogen.
Quantum Monte Carlo simulation of the high-pressure molecular-atomic crossover in fluid hydrogen.
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DOI：
10.1103/physrevlett.97.235702
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发表时间：
2006-03
影响因子：
8.6
通讯作者：
K. Delaney;C. Pierleoni;D. Ceperley
中科院分区：
文献类型：
--
作者：
K. Delaney;C. Pierleoni;D. Ceperley
用从头算分子动力学方法在计算机模拟中预测了高压氢在分子和原子流体相之间的一阶液-液相变。然而，实验表明，分子解离可能通过连续交叉而不是一阶过渡发生。在这里，我们研究流体氢分子解离的性质，使用另一种模拟技术，在量子蒙特卡罗方法中计算电子相关性，即所谓的耦合电子-离子蒙特卡罗方法。我们没有发现一阶液-液相变的证据。
A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that molecular dissociation may occur through a continuous crossover rather than a first-order transition. Here we study the nature of molecular dissociation in fluid hydrogen using an alternative simulation technique in which electronic correlation is computed within quantum Monte Carlo methods, the so-called coupled electron-ion Monte Carlo method. We find no evidence for a first-order liquid-liquid phase transition.