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  Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory

Theophilou, I., Lathiotakis, N. N., & Helbig, N. (2016). Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory. Journal of Chemical Theory and Computation, 12(6), 2668-2678. doi:10.1021/acs.jctc.6b00257.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-EE36-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-F910-4
Genre: Journal Article

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http://dx.doi.org/10.1021/acs.jctc.6b00257 (Publisher version)
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 Creators:
Theophilou, Iris1, 2, Author              
Lathiotakis, Nektarios N.3, 4, Author
Helbig, Nicole2, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany, ou_persistent22              
3Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle (Saale), Germany, ou_persistent22              
4Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vass. Constantinou 48, GR-11635 Athens, Greece, ou_persistent22              

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 Abstract: We consider necessary conditions for the one-body reduced density matrix (1RDM) to correspond to a triplet wave function of a two-electron system. The conditions concern the occupation numbers and are different for the high spin projections, Sz = ±1, and the Sz = 0 projection. Hence, they can be used to test if an approximate 1RDM functional yields the same energies for both projections. We employ these conditions in reduced density matrix functional theory calculations for the triplet excitations of two-electron systems. In addition, we propose that these conditions can be used in the calculation of triplet states of systems with more than two electrons by restricting the active space. We assess this procedure in calculations for a few atomic and molecular systems. We show that the quality of the optimal 1RDMs improves by applying the conditions in all the cases we studied.

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Language(s): eng - English
 Dates: 2016-03-092016-05-122016-06-14
 Publication Status: Published in print
 Pages: 11
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jctc.6b00257
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 12 (6) Sequence Number: - Start / End Page: 2668 - 2678 Identifier: Other: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832