title: DFTB Parameters for the Periodic Table: Part 1, Electronic Structure.
abstract: A parametrization scheme for the electronic part of the density-functional based tight-binding (DFTB) method that covers the periodic table is presented. A semiautomatic parametrization scheme has been developed that uses Kohn-Sham energies and band structure curvatures of real and fictitious homoatomic crystal structures as reference data. A confinement potential is used to tighten the Kohn-Sham orbitals, which includes two free parameters that are used to optimize the performance of the method. The method is tested on more than 100 systems and shows excellent overall performance.
authors.affiliation: School of Engineering and Science, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.|Scientific Computing & Modelling NV, Theoretical Chemistry, Vrije Universiteit , De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: Mohammad
authors.initials: M
authors.lastname: Wahiduzzaman
authors.affiliation: School of Engineering and Science, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.|Scientific Computing & Modelling NV, Theoretical Chemistry, Vrije Universiteit , De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: Augusto F
authors.initials: AF
authors.lastname: Oliveira
authors.affiliation: Scientific Computing & Modelling NV, Theoretical Chemistry, Vrije Universiteit , De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: Pier
authors.initials: P
authors.lastname: Philipsen
authors.affiliation: School of Engineering and Science, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.
authors.forename: Lyuben
authors.initials: L
authors.lastname: Zhechkov
authors.affiliation: Scientific Computing & Modelling NV, Theoretical Chemistry, Vrije Universiteit , De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: Erik
authors.initials: E
authors.lastname: van Lenthe
authors.affiliation: Department of Applied Chemistry, National Chiao Tung University , Hsinchu 30010, Taiwan.|Institute of Molecular Science, National Chiao Tung University , Hsinchu 30010, Taiwan.
authors.forename: Henryk A
authors.initials: HA
authors.lastname: Witek
authors.affiliation: School of Engineering and Science, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine