title: Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods.
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.
authors.affiliation: Otto-Schott-Institut für Materialforschung (OSIM), Friedrich-Schiller-Universität Jena , Löbdergraben 32, D-07743 Jena, Germany.
authors.forename: Roman
authors.initials: R
authors.lastname: Łazarski
authors.affiliation: Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU) , Butenandtstrasse 7, D-81377 Munich, Germany.
authors.forename: Asbjörn M
authors.initials: AM
authors.lastname: Burow
authors.affiliation: Otto-Schott-Institut für Materialforschung (OSIM), Friedrich-Schiller-Universität Jena , Löbdergraben 32, D-07743 Jena, Germany.
authors.forename: Marek
authors.initials: M
authors.lastname: Sierka