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Automatized Parameterization of the Density‐functional Tight‐binding Method. II. Two‐center Integrals
Author(s) -
Witek Henryk A.,
Chou ChienPin,
Mazur Grzegorz,
Nishimura Yoshifumi,
Irle Stephan,
Aradi Bálint,
Frauenheim Thomas,
Morokuma Keiji
Publication year - 2016
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201500066
Subject(s) - chemistry , tight binding , range (aeronautics) , context (archaeology) , density functional theory , series (stratigraphy) , scheme (mathematics) , center (category theory) , process (computing) , code (set theory) , statistical physics , computational chemistry , computational physics , mathematics , algorithm , electronic structure , biological system , mathematical analysis , computer science , aerospace engineering , physics , programming language , crystallography , set (abstract data type) , paleontology , engineering , biology
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.