TY - JOUR
T1 - Automatized Parameterization of DFTB Using Particle Swarm Optimization
AU - Chou, Chien Pin
AU - Nishimura, Yoshifumi
AU - Fan, Chin Chai
AU - Mazur, Grzegorz
AU - Irle, Stephan
AU - Witek, Henryk A.
N1 - Funding Information:
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.
Publisher Copyright:
© 2015 American Chemical Society.
PY - 2016/1/12
Y1 - 2016/1/12
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jctc.5b00673
DO - 10.1021/acs.jctc.5b00673
M3 - Article
C2 - 26587758
AN - SCOPUS:84954425709
SN - 1549-9618
VL - 12
SP - 53
EP - 64
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 1
ER -