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Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis

SYSNO ASEP	0323087
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis
Title	Derivace Coulombických integrálů metodou „denstity fitting“ v ab initio výpočtech při použití smíšených bazí gaussiánů a planárních vln
Author(s)	Čársky, Petr (UFCH-W)_{RID, ORCID}
Source Title	International Journal of Quantum Chemistry. - : Wiley - ISSN 0020-7608 Roč. 109, č. 620 (2009), s. 1237-1242
Number of pages	6 s.
Language	eng - English
Country	US - United States
Keywords	Derivatives of Coulomb integrals ; mixed Gaussian and plane-wave basis sets ; electron scattering ; computer time saving
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA203/07/0070 GA ČR - Czech Science Foundation (CSF)
	GA202/08/0631 GA ČR - Czech Science Foundation (CSF)
	1ET400400413 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
	IAA100400501 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40400503 - UFCH-W (2005-2011)
UT WOS	000264573900007
DOI	10.1002/qua.21930
Annotation	This article presents an efficient way for evaluation of Coulomb integrals of the type (k1 (1)k2 (1)\|g1 (2)g2 (2)) and their derivatives with respect to nuclear coordinates by means of density fitting. Symbols k1 andk2 stand for plane-wave functions and g1 and g2 for gaussians. The study was undertaken with the objective to accelerate electronic structure and electron scattering calculations in which a mixed Gaussian and plane-wave basis set is used.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2009

Number of the records: 1