Browsing by Author "Fan, Chin-Chai"

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Automatized Parameterization of DFTB Using Particle Swarm Optimization
(2016-01)
Chou, Chien-Pin
;
Nishimura, Yoshifumi
;
Fan, Chin-Chai
;
Mazur, Grzegorz
;
Irle, Stephan
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.
Automatized Parameterization of DFTB Using Particle Swarm Optimization
(2016-01-01)
Chou, Chien-Pin
;
Nishimura, Yoshifumi
;
Fan, Chin-Chai
;
Mazur, Grzegorz
;
Irle, Stephan
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.