论文标题
通过随机多体波函数方法的原子固体状态方程
Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
论文作者
论文摘要
我们报告了用各种互补的多体波函数方法解决的晶体中心氢（BCC）氢的状态方程的数值研究。其中包括固定节点扩散和变异量子蒙特卡洛的连续性随机技术，以及Hilbert Space随机方法的全构型相互作用量子蒙特卡洛。此外，还采用了定期耦合群集方法。这些方法中的每一种都是具有不同强度和近似值的基础，但是它们的组合是为了执行可靠的外推以完成基础集，而超级细胞尺寸限制则使最终结果充满信心。发现该方法在BCC相中对系统的平衡细胞体积非常吻合，晶格参数为3.307 BOHR。
We report a numerical study of the equation of state of crystalline body-centered-cubic (BCC) hydrogen, tackled with a variety of complementary many-body wave function methods. These include continuum stochastic techniques of fixed-node diffusion and variational quantum Monte Carlo, and the Hilbert space stochastic method of full configuration-interaction quantum Monte Carlo. In addition, periodic coupled-cluster methods were also employed. Each of these methods is underpinned with different strengths and approximations, but their combination in order to perform reliable extrapolation to complete basis set and supercell size limits gives confidence in the final results. The methods were found to be in good agreement for equilibrium cell volumes for the system in the BCC phase, with a lattice parameter of 3.307 Bohr.
