Open AccessDensity-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials
Author(s) -
Aulia Sukma Hutama,
ChienPin Chou,
Yoshifumi Nishimura,
Henryk A. Witek,
Stephan Irle
Publication year - 2021
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/acs.jpca.0c11178
Subject(s) - tight binding , density functional theory , maxima and minima , range (aeronautics) , potential energy , molecular physics , atom (system on chip) , chemistry , electronic structure , materials science , computational chemistry , physics , atomic physics , mathematics , computer science , composite material , mathematical analysis , embedded system
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