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Title: Economical quasi-Newton unitary optimization of electronic orbitals

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI: https://doi.org/10.1039/D3CP05557D · OSTI ID:2293608
ORCiD logo [1]; ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [1]
  1. Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA
  2. Office of Advanced Research Computing, University of California, Los Angeles, CA 90095, USA
  3. UT Innovative Computing Laboratory, University of Tennessee, Knoxville, TN 37996, USA
+ Show Author Affiliations

State-of-the-art quasi-Newton unitary optimizer with trust-region (QUOTR) is nearly as efficient as the reference method for simple cases and is more robust for complex cases such as proteins with zero HOMO–LUMO gap in semilocal Kohn–Sham DFT.

Sponsoring Organization:
USDOE
OSTI ID:
2293608
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Vol. 26 Journal Issue: 8; ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

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