Automatized Parameterization of DFTB Using Particle Swarm Optimization

Chien Pin Chou, Yoshifumi Nishimura, Chin Chai Fan, Grzegorz Mazur, Stephan Irle, Henryk A. Witek*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

51 Scopus citations


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.

Original languageEnglish
Pages (from-to)53-64
Number of pages12
JournalJournal of Chemical Theory and Computation
Issue number1
StatePublished - 12 Jan 2016


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