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.
Original language | English |
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Pages (from-to) | 53-64 |
Number of pages | 12 |
Journal | Journal of Chemical Theory and Computation |
Volume | 12 |
Issue number | 1 |
DOIs | |
State | Published - Jan 12 2016 |
Externally published | Yes |
Funding
The Ministry of Science and Technology of Taiwan (MOST 102-2113-M-009-015-MY3, 104-2914-I-009-035-A1) and the Ministry of Education (MOE-ATU project) are acknowledged for financial support.