文章基本信息

标题：Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry
其他标题：Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry
作者：Mazur, Grzegorz ; Makowski, Marcin ; Sumera, Jakub 等
期刊名称：COMPUTING AND INFORMATICS
印刷版ISSN：1335-9150
出版年度：2012
卷号：31
期号：3
页码：665
语种：English
出版社：COMPUTING AND INFORMATICS
摘要：Wavefunction-less, density matrix-based approach to computational quantum chemistry is briefly discussed. Implementation of second-order M oller-Plesset Perturbation Method energy and dipole moment calculations within the new paradigm is presented. Efficiency and reliability of the method is analyzed.
关键词：Computational chemistry; MP2; Laplace transform; linear scaling