DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters

TitleDFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters
Publication TypeJournal Article
Year of Publication2015
AuthorsGaus, M, Jin, HY, Demapan, D, Christensen, AS, Goyal, P, Elstner, M, Cui, Q
JournalJournal of Chemical Theory and Computation
Volume11
Pagination4205-4219
Date PublishedSep
ISBN Number1549-9618
DOI10.1021/acs.jctc.5b00600