用于周期性体系的高斯和平面波混合密度拟合。
Gaussian and plane-wave mixed density fitting for periodic systems.
机构信息
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
Department of Chemistry and James Franck Institute, University of Chicago, Chicago, Illinois 60637, USA.
出版信息
J Chem Phys. 2017 Oct 28;147(16):164119. doi: 10.1063/1.4998644.
PMID:29096515
Abstract
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations.
摘要
我们引入了一种混合密度拟合方案，该方案同时使用高斯和平面波拟合基来精确评估晶体系统中的电子排斥积分。我们使用该方案实现了高效的全电子基于高斯的周期性密度泛函和 Hartree-Fock 计算。
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