Efficient All-Electron Time-Dependent Density Functional Theory Calculations Using an Enriched Finite Element Basis

Kanungo, Bikash; Rufus, Nelson D.; Gavini, Vikram

doi:10.1021/acs.jctc.2c01052

Efficient All-Electron Time-Dependent Density Functional Theory Calculations Using an Enriched Finite Element Basis

Journal Article · 19 January 2023 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c01052· OSTI ID:2420607

Kanungo, Bikash ^[1]; Rufus, Nelson D. ^[2]; ^[3]

Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan48109, United States; OSTI
Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan48109, United States
Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan48109, United States; Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan48109, United States

Not provided.

Research Organization:: Univ. of Michigan, Ann Arbor, MI (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0017380; AC02-05CH11231

OSTI ID:: 2420607

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 3 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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