title: Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting.
abstract: We present a systematically improvable density fitting scheme designed for accurate Coulomb potential evaluation of periodic and molecular systems. The method does not depend on the way the density is calculated, allowing for a basis set expansion as well as a numerical representations of the orbitals. The scheme is characterized by a partitioning of the density into local contributions that are expanded by means of cubic splines. For three-dimensional periodic systems, the long-range contribution to the Coulomb potential is treated with the usual reciprocal space representation of the multipole moments, while in one- and two-dimensional systems, it is calculated via a new algorithm based on topological extrapolation. The efficiency and numerical robustness of the scheme is assessed for a number of periodic and nonperiodic systems within the framework of density-functional theory.
authors.affiliation: Theoretical Chemistry, VU University Amsterdam , De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.|Scientific Computing & Modelling NV, Theoretical Chemistry, VU University Amsterdam , De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.
authors.forename: Mirko
authors.initials: M
authors.lastname: Franchini
authors.affiliation: Scientific Computing & Modelling NV, Theoretical Chemistry, VU University Amsterdam , De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.
authors.forename: Pierre Herman Theodoor
authors.initials: PH
authors.lastname: Philipsen
authors.affiliation: Scientific Computing & Modelling NV, Theoretical Chemistry, VU University Amsterdam , De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.
authors.forename: Erik
authors.initials: E
authors.lastname: van Lenthe
authors.affiliation: Theoretical Chemistry, VU University Amsterdam , De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.
authors.forename: Lucas
authors.initials: L
authors.lastname: Visscher