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Title: Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals

Authors:
 [1] ;  [2] ;  [3]
  1. Department of Chemistry, Duke University, Durham, North Carolina 27708, USA
  2. Department of Chemistry, Duke University, Durham, North Carolina 27708, USA, Departments of Mathematics and Physics, Duke University, Durham, North Carolina 27708, USA
  3. Department of Chemistry, Duke University, Durham, North Carolina 27708, USA, Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China
Publication Date:
OSTI Identifier:
1228787
Grant/Contract Number:
SC0012575
Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English