The nodes of Hartree-Fock wavefunctions and their orbitals

被引：21

作者：

Hachmann, J

Galek, PTA

Yanai, T

Chan, GKL

Handy, NC

机构：

[1] Univ Cambridge, Dept Chem, Ctr Computat Chem, Cambridge CB2 1EW, England

[2] Univ Jena, Inst Chem Phys, Arbitsgrp Theoret Chem, D-07743 Jena, Germany

[3] Oak Ridge Natl Lab, Comp Sci & Math Div, Computat Chem Sci Grp, Oak Ridge, TN 37831 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 392卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.04.070

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：

Hartree-Fock generated orbitals and wavefunctions feature nodes and nodal artefacts due to theory and different aspects of practical computation (basis set truncation and arrangement, as well as convergence limitations). We find that nodal artefacts occur even in high precision near complete basis set limit calculations. The beryllium atom is studied in detail. The consequences of our discussions have implications for Quantum Monte Carlo studies and the numerical investigation of fermion nodes. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：55 / 61

页数：7

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