Automatized Parameterization of DFTB Using Particle Swarm Optimization

被引：58

作者：

Chou, Chien-Pin ^{[1
,2
]}

Nishimura, Yoshifumi ^{[1
,2
,3
]}

Fan, Chin-Chai ^{[1
,2
]}

Mazur, Grzegorz ^{[5
]}

Irle, Stephan ^{[3
,4
]}

Witek, Henryk A. ^{[1
,2
]}

机构：

[1] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan

[2] Natl Chiao Tung Univ, Inst Mol Sci, Hsinchu 30010, Taiwan

[3] Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan

[4] Nagoya Univ, Inst Transformat Biomol WPI ITbM, Nagoya, Aichi 4648602, Japan

[5] Jagiellonian Univ, K Guminski Dept Theoret Chem, PL-30060 Krakow, Poland

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2016年 / 12卷 / 01期

关键词：

TIGHT-BINDING METHOD; DENSITY-FUNCTIONAL THEORY; MOLECULAR-SYSTEMS; WATER CLUSTERS; PARAMETRIZATION; SIMULATION; SPECTRA; TRANSITION; SILICON; ENERGY;

D O I：

10.1021/acs.jctc.5b00673

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：53 / 64

页数：12

共 92 条

[1] The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional [J].