Trial wave functions for high-pressure metallic hydrogen

被引：24

作者：

Pierleoni, Carlo ^{[1
]}

Delaney, Kris T. ^{[2
]}

Morales, Miguel A. ^{[3
]}

Ceperley, David M. ^{[3
]}

Holzmann, Markus ^{[4
,5
]}

机构：

[1] Univ Aquila, INFM CNR SOFT, I-67010 Laquila, Italy

[2] Univ Calif Santa Barbara, Mat Res Lab, Santa Barbara, CA 93106 USA

[3] Univ Illinois, Dept Phys, Urbana, IL 61801 USA

[4] Univ Paris 06, LPTMC, F-75005 Paris, France

[5] LPTMC, CNRS UJF, F-38042 Grenoble, France

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2008年 / 179卷 / 1-3期

关键词：

Quantum Monte Carlo; many-body wave functions; ab initio methods; high pressure hydrogen;

D O I：

10.1016/j.cpc.2008.01.041

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must be conjugated with the efficiency of its evaluation. We report recent progress in trial wave functions for metallic hydrogen implemented in the Coupled Electron-Ion Monte Carlo method.,v, I We We describe and characterize several types of trial functions of increasing complexity in the range of the coupling parameter 1.0 <= r(s) <= 1.55. report wave function comparisons for disordered protonic configurations and preliminary results for thermal averages. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：89 / 97

页数：9

共 29 条

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