Department of Earth and Planetary Science, University of California, Berkeley, California 94720, USA.
Phys Rev Lett. 2012 Mar 16;108(11):115502. doi: 10.1103/PhysRevLett.108.115502.
We develop an all-electron path integral Monte Carlo method with free-particle nodes for warm dense matter and apply it to water and carbon plasmas. We thereby extend path integral Monte Carlo studies beyond hydrogen and helium to elements with core electrons. Path integral Monte Carlo results for pressures, internal energies, and pair-correlation functions compare well with density functional theory molecular dynamics calculations at temperatures of (2.5-7.5)×10(5) K, and both methods together form a coherent equation of state over a density-temperature range of 3-12 g/cm(3) and 10(4)-10(9) K.
我们开发了一种用于暖稠密物质的全电子路径积分蒙特卡罗方法，并带有自由粒子节点，将其应用于水和碳等离子体。由此，我们将路径积分蒙特卡罗研究扩展到了具有核电子的元素，超越了氢和氦。在（2.5-7.5）×10(5) K 的温度下，压力、内能和对关联函数的路径积分蒙特卡罗结果与密度泛函理论分子动力学计算吻合较好，这两种方法共同形成了一个在 3-12 g/cm(3) 和 10(4)-10(9) K 的密度-温度范围内的连贯状态方程。
