Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods

Roman Łazarski; Asbjörn M Burow; Marek Sierka

doi:10.1021/acs.jctc.5b00252

Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods

J Chem Theory Comput. 2015 Jul 14;11(7):3029-41. doi: 10.1021/acs.jctc.5b00252.

Authors

Roman Łazarski¹, Asbjörn M Burow², Marek Sierka¹

Affiliations

¹ Otto-Schott-Institut für Materialforschung (OSIM), Friedrich-Schiller-Universität Jena , Löbdergraben 32, D-07743 Jena, Germany.
² Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU) , Butenandtstrasse 7, D-81377 Munich, Germany.

PMID: 26575740
DOI: 10.1021/acs.jctc.5b00252

Abstract

An implementation of Kohn-Sham density functional theory within the TURBOMOLE program package with Gaussian-type orbitals (GTO) as basis functions is reported that treats molecular and periodic systems of any dimensionality on an equal footing. Its key component is a combination of density fitting/resolution of identity (DF) approximation and continuous fast multipole method (CFMM) applied for the electronic Coulomb term. This DF-CFMM scheme operates entirely in the direct space and partitions Coulomb interactions into far-field part evaluated using multipole expansions and near-field contribution calculated employing density fitting. Computational efficiency and favorable scaling behavior of our implementation approaching O(N) for the formation of Kohn-Sham matrix is demonstrated for various molecular and periodic systems including three-dimensional models with unit cells containing up to 640 atoms and 19072 GTO basis functions.