关于高斯基组中奇异算子收敛性的加速

On the acceleration of the convergence of singular operators in Gaussian basis sets.

作者信息

Pachucki Krzysztof, Cencek Wojciech, Komasa Jacek

机构信息

Institute of Theoretical Physics, Warsaw University, Hoza 69, 00-681 Warsaw, Poland.

出版信息

J Chem Phys. 2005 May 8;122(18):184101. doi: 10.1063/1.1888572.

DOI:10.1063/1.1888572

PMID:15918688

Abstract

Gaussian type wave functions do not reproduce the interparticle cusps which result in a slow convergence of the expectation values of the operators involved in calculations of the relativistic and QED energy corrections. Methods correcting this deficiency are the main topic discussed in this paper. Benchmark expectation values of the singular operators for several few-electron systems are presented.

摘要

高斯型波函数无法重现粒子间的尖点，这导致在相对论和量子电动力学能量修正计算中所涉及算符的期望值收敛缓慢。纠正这一缺陷的方法是本文讨论的主要主题。文中给出了几个少电子体系奇异算符的基准期望值。