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Energy landscape of state-specific electronic structure theory

Abstract:

State-specific approximations can provide a more accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of the approximate energy, the global structure of the exact electronic energy remains largely unexplored. In this contribution, a geometric perspective on the exact electronic energy landscape is introduced. On the exact energy landscape, ground and ex...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.jctc.1c01089

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Publisher:
American Chemical Society
Journal:
Journal of Chemical Theory and Computation More from this journal
Volume:
18
Issue:
3
Pages:
1512-1526
Publication date:
2022-02-18
Acceptance date:
2022-02-18
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
Language:
English
Keywords:
Pubs id:
1240487
Local pid:
pubs:1240487
Deposit date:
2022-02-22

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