Effects of backflow correlation in the three-dimensional electron gas: Quantum Monte Carlo study

被引:137
作者
Kwon, Y [1 ]
Ceperley, DM
Martin, RM
机构
[1] Konkuk Univ, Dept Phys, Seoul 143701, South Korea
[2] Konkuk Univ, Ctr Adv Mat & Devices, Seoul 143701, South Korea
[3] Univ Illinois, Dept Phys, Urbana, IL 61801 USA
[4] Univ Illinois, Nat Computat Sci Alliance, Urbana, IL 61801 USA
[5] Univ Illinois, Mat Res Lab, Urbana, IL 61801 USA
关键词
D O I
10.1103/PhysRevB.58.6800
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations. In the high-density regime (r(s)less than or equal to 5) the effects of backflow dominate over those due to three-body correlations, but the relative importance of the latter increases as the density decreases. Since the backflow correlations vary the nodes of the trial function, this leads to improved energies in the fixed-node diffusion Monte Carlo calculations. The effects are comparable to those found for the two-dimensional electron gas, leading to much improved variational energies and fixed-node diffusion energies similar to the released-node energies of Ceperley and Alder.
引用
收藏
页码:6800 / 6806
页数:7
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