Backflow correlations for the electron gas and metallic hydrogen

被引:97
作者
Holzmann, M
Ceperley, DM
Pierleoni, C
Esler, K
机构
[1] Univ Paris 06, Phys Theor Liquides Lab, CNRS, UMR 7600, F-75252 Paris, France
[2] Univ Illinois, Urbana, IL 61801 USA
[3] ENS, CECAM, F-69364 Lyon, France
[4] Univ Aquila, INFM, I-67010 Coppito, Italy
[5] Univ Aquila, Dept Phys, I-67010 Coppito, Italy
来源
PHYSICAL REVIEW E | 2003年 / 68卷 / 04期
关键词
D O I
10.1103/PhysRevE.68.046707
中图分类号
O35 [流体力学]; O53 [等离子体物理学];
学科分类号
070204 ; 080103 ; 080704 ;
摘要
We justify and evaluate backflow three-body wave functions for a two-component system of electrons and protons. Based on the generalized Feynman-Kacs formula, many-body perturbation theory, and band structure calculations, we analyze the use and the analytical form of the backflow function from different points of view. The resulting wave functions are used in variational and diffusion Monte Carlo calculations of the electron gas and of solid and liquid metallic hydrogen. For the electron gas, the purely analytic backflow and three-body form gives lower energies than those of previous calculations. For bcc hydrogen, analytical and optimized backflow-three-body wave functions lead to energies nearly as low as those from using local density approximation orbitals in the trial wave function. However, compared to wave functions constructed from density functional solutions, backflow wave functions have the advantage of only few parameters to estimate, the ability to include easily and accurately electron-electron correlations, and that they can be directly generalized from the crystal to a disordered liquid of protons.
引用
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页数:15
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