论文标题
在热力学极限处的顺磁性电子气的相关能
Correlation energy of the paramagnetic electron gas at the thermodynamic limit
论文作者
论文摘要
变分和扩散量子蒙特卡洛方法用于计算中间至高密度时顺磁性三维均质电子气体的相关能。使用Slater-Jastrow-backflow试验波函数确定有限细胞中的基态能量，并使用扭曲平均边界条件以及将每个粒子的能量推断到无限系统大小的热力学极限。与以前的结果相比，在热力学极限中，我们在热力学极限中的相关能较低（即根据变异原理更准确，因此更准确，并且可用于应用于高密度系统的密度函数的参数化。
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are determined using Slater-Jastrow-backflow trial wave functions, and finite-size errors are removed using twist-averaged boundary conditions and extrapolation of the energy per particle to the thermodynamic limit of infinite system size. Our correlation energies in the thermodynamic limit are lower (i.e., more negative, and therefore more accurate according to the variational principle) than previous results, and can be used for the parameterization of density functionals to be applied to high-density systems.
