標題: Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals
作者: Witek, Henryk A.
Chou, Chien-Pin
Mazur, Grzegorz
Nishimura, Yoshifumi
Irle, Stephan
Aradi, Balint
Frauenheim, Thomas
Morokuma, Keiji
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
關鍵字: DFTB;SCC-DFTB;Parameterization;PSO
公開日期: 1-Jan-2016
摘要: We present an efficient numerical integration scheme (TWOCENT) to be used in the context of automatized parameterization of the density-functional tight-binding (DFTB) method. The accuracy of the integration process is assessed and its range of applicability is discussed. The functionality of the developed code is tested by reproducing the electronic portion of the existing mio parameter sets and by reproducing a series of reference DFT band structures of elemental solids.
URI: http://dx.doi.org/10.1002/jccs.201500066
http://hdl.handle.net/11536/129695
ISSN: 0009-4536
DOI: 10.1002/jccs.201500066
期刊: JOURNAL OF THE CHINESE CHEMICAL SOCIETY
Volume: 63
起始頁: 57
結束頁: 68
Appears in Collections:Articles