Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application

被引：91

作者：

Blunt, N. S. ^{[1
]}

Smart, Simon D. ^{[2
]}

Kersten, J. A. F. ^{[1
]}

Spencer, J. S. ^{[3
,4
]}

Booth, George H. ^{[1
,5
]}

Alavi, Ali ^{[1
,2
]}

机构：

[1] Univ Chem Lab, Cambridge CB2 1EW, England

[2] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany

[3] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

[4] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2AZ, England

[5] Kings Coll London, Dept Phys, London WC2R 2LS, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2015年 / 142卷 / 18期

基金：

英国工程与自然科学研究理事会;

关键词：

BERYLLIUM DIMER; ALGORITHMS; ENERGY; TERMS; STATE;

D O I：

10.1063/1.4920975

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and present stochastic efficiencies for a variety of both molecular and lattice systems. The algorithmic details of an efficient semi-stochastic implementation are presented, with particular consideration given to the effect that the adaptation has on parallel performance in FCIQMC. We further demonstrate the benefit for calculation of reduced density matrices in FCIQMC through replica sampling, where the semi-stochastic adaptation seems to have even larger efficiency gains. We then combine these ideas to produce explicitly correlated corrected FCIQMC energies for the beryllium dimer, for which stochastic errors on the order of wavenumber accuracy are achievable. (C) 2015 AIP Publishing LLC.

引用

页数：9

共 42 条

[1] Density-matrix quantum Monte Carlo method [J].