Ewald-type formulas for Gaussian-basis Bloch states in one-dimensionally periodic systems

被引：9

作者：

Fripiat, Joseph G. ^{[1
]}

Delhalle, Joseph ^{[2
]}

Flamant, Isabelle ^{[3
]}

Harris, Frank E. ^{[4
,5
]}

机构：

[1] FUNDP Univ Namur, Unite Chim Phys Theor & Struct, B-5000 Namur, Belgium

[2] FUNDP Univ Namur, Unite Chim & Elect Surfaces, B-5000 Namur, Belgium

[3] St Pauls Acad, London SE2 0XX, England

[4] Univ Utah, Dept Phys, Salt Lake City, UT 84112 USA

[5] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 04期

基金：

美国国家科学基金会;

关键词：

ab initio calculations; electronic structure; GTO calculations; integral equations; perturbation theory; polymers; ELECTRONIC-STRUCTURE CALCULATIONS; FOURIER-REPRESENTATION METHOD; GENERALIZED INCOMPLETE GAMMA; LEAKY AQUIFER FUNCTIONS; EXCHANGE CONTRIBUTIONS; PERTURBATION-THEORY; POLYMERS; ENERGY; CHAIN; COMPUTATION;

D O I：

10.1063/1.3298913

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：

Expressions for integrals involving general Gaussian (s, p, d, ...) basis Bloch functions are presented. Applying the Poisson transformation and the Ewald-type partitioning scheme, all lattice sums appearing in these expressions lead to fast convergence in both direct and Fourier spaces. Numerical results produced for selected test cases show that a limited number of terms in the lattice sums are necessary to get convergence in the two spaces.

引用

页数：14

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