Automatized Parameterization of DFTB Using Particle Swarm Optimization
Authors:
- 9 December 2015
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Theory and Computation
- Vol. 12 (1) , 53-64
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.Keywords
Funding Information
- Ministry of Science and Technology, Taiwan (104-2914-I-009-035-A1, MOST 102-2113-M-009-015-MY3)
- Ministry of Education, Taiwan
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