title: Automatized Parameterization of DFTB Using Particle Swarm Optimization.
abstract: We present a novel density-functional tight-binding (DFTB) parametrization toolkit developed to optimize the parameters of various DFTB models in a fully automatized fashion. The main features of the algorithm, based on the particle swarm optimization technique, are discussed, and a number of initial pilot applications of the developed methodology to molecular and solid systems are presented.
authors.affiliation: Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University , Hsinchu 30010, Taiwan.
authors.forename: Chien-Pin
authors.initials: CP
authors.lastname: Chou
authors.affiliation: Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University , Hsinchu 30010, Taiwan.
authors.forename: Yoshifumi
authors.initials: Y
authors.lastname: Nishimura
authors.affiliation: Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University , Hsinchu 30010, Taiwan.
authors.forename: Chin-Chai
authors.initials: CC
authors.lastname: Fan
authors.affiliation: K. Gumiński Department of Theoretical Chemistry, Jagiellonian University , Ingardena 3, 30-060 Cracow, Poland.
authors.forename: Grzegorz
authors.initials: G
authors.lastname: Mazur
authors.forename: Stephan
authors.initials: S
authors.lastname: Irle
authors.affiliation: Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University , Hsinchu 30010, Taiwan.
authors.forename: Henryk A
authors.initials: HA
authors.lastname: Witek
mesh_terms: D000465:Algorithms; D006861:Hydrogen Peroxide / Q000737:chemistry; D000432:Methanol / Q000737:chemistry; D008962:Models, Theoretical; D012825:Silicon / Q000737:chemistry
chemical_list: D006861:Hydrogen Peroxide; D000432:Methanol; D012825:Silicon