Change search
ReferencesLink to record
Permanent link

Direct link
An efficient density-functional-theory force evaluation for large molecular systems
Show others and affiliations
2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 4, 044102- p.Article in journal (Refereed) Published
Abstract [en]

An efficient, linear-scaling implementation of Kohn Sham density-functional theory for the calculation of molecular forces for systems containing hundreds of atoms is presented. The density-fitted Coulomb force contribution is calculated in linear time by combining atomic integral screening with the continuous fast multipole method. For higher efficiency and greater simplicity, the near-field Coulomb force contribution is calculated by expanding the solid-harmonic Gaussian basis functions in Hermite rather than Cartesian Gaussians. The efficiency and linear complexity of the molecular-force evaluation is demonstrated by sample calculations and applied to the geometry optimization of a few selected large systems. (C) 2010 American Institute of Physics. [doi:10.1063/1.3459061]

Place, publisher, year, edition, pages
2010. Vol. 133, no 4, 044102- p.
National Category
Chemical Engineering
URN: urn:nbn:se:kth:diva-26885DOI: 10.1063/1.3459061ISI: 000280854600004ScopusID: 2-s2.0-77955672598OAI: diva2:373174
QC 20101130Available from: 2010-11-30 Created: 2010-11-29 Last updated: 2010-11-30Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Salek, Pawel
By organisation
Theoretical Chemistry
In the same journal
Journal of Chemical Physics
Chemical Engineering

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 21 hits
ReferencesLink to record
Permanent link

Direct link