An efficient density-functional-theory force evaluation for large molecular systems
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
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.
IdentifiersURN: urn:nbn:se:kth:diva-26885DOI: 10.1063/1.3459061ISI: 000280854600004ScopusID: 2-s2.0-77955672598OAI: oai:DiVA.org:kth-26885DiVA: diva2:373174
QC 201011302010-11-302010-11-292010-11-30Bibliographically approved