Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification

Greene, Samuel M.; Webber, Robert J.; Smith, James E.  T.; Weare, Jonathan; Berkelbach, Timothy C.

doi:10.1021/acs.jctc.2c00435

Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification

Journal Article · 08 November 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c00435· OSTI ID:2421608

^[1]; ^[2]; ^[3]; Weare, Jonathan ^[2]; ^[4]

Department of Chemistry, Columbia University, New York, New York10027, United States; OSTI
Courant Institute of Mathematical Sciences, New York University, New York, New York10012, United States
Center for Computational Quantum Physics, Flatiron Institute, New York, New York10010, United States
Department of Chemistry, Columbia University, New York, New York10027, United States; Center for Computational Quantum Physics, Flatiron Institute, New York, New York10010, United States

Not provided.

Research Organization:: New York Univ. (NYU), NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0020427

OSTI ID:: 2421608

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 12 Vol. 18; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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