固态氦金属化和物态方程的第一性原理研究
First-Principles Studies of the Metallization and the Equation of State of Solid Helium
摘要：
用第一性原理方法研究了高压下固态氦中绝缘体-金属的相变。扩散量子蒙特卡罗（DMC）计算预测，带隙关闭的密度为21.3 g/cc和压力为25.7 terapascals，这是20%高的密度和40%高的压力比密度泛函计算的基础上广义梯度近似（GGA）的预测。金属化密度从GW计算被发现是在非常接近的协议与DMC的预测。在计算精度范围内，原子核的零点运动对金属化密度没有影响。最后，给出了状态方程的拟合函数，并讨论了GGA近似所忽略的电子相关效应的大小。
英文摘要：
The insulator-to-metal transition in solid helium at high pressure is studied with first-principles simulations. Diffusion quantum Monte Carlo (DMC) calculations predict that the band gap closes at a density of 21.3 g/cc and a pressure of 25.7 terapascals, which is 20% higher in density and 40% higher in pressure than predicted by density functional calculations based on the generalized gradient approximation (GGA). The metallization density derived from GW calculations is found to be in very close agreement with DMC predictions. The zero point motion of the nuclei had no effect on the metallization density within the accuracy of the calculation. Finally, fit functions for the equation of state are presented and the magnitude of the electronic correlation effects left out of the GGA approximation are discussed.
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