Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory

doi:10.1021/acs.jctc.7b00404

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	Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory
	Xiong, XG; Yanai, T
刊名	JOURNAL OF CHEMICAL THEORY AND COMPUTATION
	2017
卷号	13 期号:7 页码:3236-3249
关键词	Electronic-structure Calculations Quantum-chemistry Basis-sets Paw Code Pseudopotentials Performance Potentials Formalism Solids Scheme
ISSN号	1549-9618
DOI	10.1021/acs.jctc.7b00404
文献子类	期刊论文
英文摘要	The Projector Augmented Wave (PAW) method developed by Blochl is well recognized as an efficient, accurate pseudopotential approach in solid-state density functional theory (DFT) calculations with the plane-wave basis. Here we present an approach to incorporate the PAW method into the Gauss-type function (GTF) based DFT implementation, which is widely used for molecular quantum chemistry calculations. The nodal and high-exponent GTF components of valence molecular orbitals (MOs) are removed or pseudized by the ultrasoft PAW treatment, while there is elaborate transparency to construct an accurate and well-controlled pseudopotential from all-electron atomic description and to reconstruct an all-electron form of valence MOs from the pseudo MOs. The smoothness of the pseudo MOs should benefit the efficiency of GTF-based DFT calculations in terms of elimination of high-exponent primitive GTFs and reduction of grid points in the numerical quadrature. The processes of the PAW method are divided into basis-independent and -dependent parts. The former is carried out using the previously developed PAW libraries LIBPAW and ATOMPAW. The present scheme is implemented by incorporating LIBPAW into the conventional GTF-based DFT solver. The details of the formulations and implementations of GTF-related PAW procedures are presented. The test calculations are shown for illustrating the performance. With the near-complete GTF basis at the cc-pVQZ level, the total energies obtained using our PAW method with suited frozen core treatments converge to those with the conventional all-electron GTF-based method with a rather small absolute error.
WOS关键词	ELECTRONIC-STRUCTURE CALCULATIONS ; QUANTUM-CHEMISTRY ; BASIS-SETS ; PAW CODE ; PSEUDOPOTENTIALS ; PERFORMANCE ; POTENTIALS ; FORMALISM ; SOLIDS ; SCHEME
语种	英语
WOS记录号	WOS:000405535600015
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/28786]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Xiong, XG,Yanai, T. Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2017,13(7):3236-3249.
APA	Xiong, XG,&Yanai, T.(2017).Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,13(7),3236-3249.
MLA	Xiong, XG,et al."Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13.7(2017):3236-3249.