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A highly efficient Ab initio tight-binding-like approximate density-functional quantum mechanical method
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0001-8198-9284
2007 (English)In: Applied Parallel Computing: State Of The Art In Scientific Computing / [ed] Kagstrom, B; Elmroth, E; Dongarra, J; Wasniewski, J, 2007, Vol. 4699, 100-108 p.Conference paper, Published paper (Refereed)
Abstract [en]

A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method has recently been developed by us. In this method, the integrals related to the exchange-correlation part are obtained by higher order many-center expansions and all the integrals can be obtained by the interpolation of the look-up tables. The speed of the calculation is also enhanced by using a better way to choose the integrals in the look-up tables. It is shown that the calculated molecular equilibrium geometries and the reaction energies for hydrogenation reactions are very close to those from the usual density functional theory calculations.

Place, publisher, year, edition, pages
2007. Vol. 4699, 100-108 p.
Series
Lecture Notes in Computer Science, ISSN 0302-9743 ; 4699
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-41139DOI: 10.1007/978-3-540-75755-9_12ISI: 000250904900012Scopus ID: 2-s2.0-38049083190ISBN: 978-3-540-75754-2 (print)OAI: oai:DiVA.org:kth-41139DiVA: diva2:443495
Conference
8th International Workshop on Applied Parallel Computing (PARA 2006) Location: Umea, Sweden, Date: JUN 18-21, 2006
Available from: 2011-09-26 Created: 2011-09-23 Last updated: 2011-09-26Bibliographically approved

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Tu, Yaoquan

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