Linear expansions of correlated functions: Variational Monte Carlo case study

被引：0

作者：

Bertini, L

Bressanini, D

Mella, M

Morosi, G

机构：

[1] Univ Milan, Dipartimento Chim Fis & Elettrochim, I-20133 Milan, Italy

[2] Univ Insubria, Dipartimento Sci Chim Fis & Matemat, I-22100 Como, Italy

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1999年 / 74卷 / 01期

关键词：

correlated wave functions; quantum Monte Carlo; variational Monte Carlo; variance optimization; few-electron systems;

D O I：

10.1002/(SICI)1097-461X(1999)74:1<23::AID-QUA3>3.3.CO;2-U

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：

The relative performance of trial wave functions expressed as linear combination of correlated exponentials has been tested on a variety of systems. The results are compared against other correlated functions commonly used in the literature to assess the capabilities of the proposed ansatz. A possible departure from the simple exponential functional form used in previous works is discussed, along with its advantages and drawbacks. We also discuss how to implement an efficient optimization procedure for this correlated basis set. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 23-33, 1999.

引用

页码：23 / 33

页数：11

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