Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems

Xu, Qiang; Del Ben, Mauro; Sait Okyay, Mahmut; Choi, Min; Ibrahim, Khaled Z.; Wong, Bryan M.

doi:10.1021/acs.jctc.3c00689

Title: Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems

Journal Article · 12 November 2023 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.3c00689 · OSTI ID:2205572

^[1]; Del Ben, Mauro ^[2]; Sait Okyay, Mahmut ^[1]; Choi, Min ^[1]; Ibrahim, Khaled Z. ^[2];

^[1]

Materials Science & Engineering Program, Department of Chemistry, and Department of Physics & Astronomy, University of California−Riverside, Riverside, California 92521, United States
Applied Mathematics & Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

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Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: SC0022209

OSTI ID:: 2205572

Alternate ID(s):: OSTI ID: 2222651

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 22 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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