Open AccessDetermination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures
Author(s) -
Nir Goldman,
Sriram Goverapet Srinivasan,
Sébastien Hamel,
Laurence E. Fried,
Michael Gaus,
Marcus Elstner
Publication year - 2013
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/jp312759j
Subject(s) - tight binding , hamiltonian (control theory) , basis set , density functional theory , diamond , atomic orbital , electronic structure , chemistry , statistical physics , computational chemistry , physics , quantum mechanics , mathematics , mathematical optimization , organic chemistry , electron
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