Using CIPSI Nodes in Diffusion Monte Carlo

被引：0
|
作者：
Caffarel, Michel [1 ]
Applencourt, Thomas [1 ]
Giner, Emmanuel [2 ]
Scemama, Anthony [1 ]
机构：
[1] Univ Toulouse, CNRS, Lab Chim & Phys Quant, 118 Route Narbonne, F-31062 Toulouse, France
[2] Univ Ferrara, Dipartimento Sci Chim & Farmaceut, Via Ludovico Ariosto 35, I-44121 Ferrara, Italy
来源：
RECENT PROGRESS IN QUANTUM MONTE CARLO | 2016年 / 1234卷
关键词：
MULTIREFERENCE PERTURBATION CI; CONFIGURATION-INTERACTION; WAVE-FUNCTIONS; AB-INITIO; MOLECULAR-ENERGIES; POLYATOMIC-MOLECULES; GAUSSIAN-1; THEORY; 2ND-ROW COMPOUNDS; EXCITED-STATES; BASIS-SET;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Several aspects of the recently proposed DMC-CIPSI approach consisting in using selected Configuration Interaction (SCI) approaches such as CIPSI (Configuration Interaction using a Perturbative Selection done Iteratively) to build accurate nodes for diffusion Monte Carlo (DMC) calculations are presented and discussed. The main ideas are illustrated with a number of calculations for diatomic molecules and for the benchmark GI set.
引用
收藏
页码：15 / 46
页数：32
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