Journal Article

FZJ-2016-03134

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory

Theophilou, I. (Corresponding author) ; Lathiotakis, N. N. ; Helbig, N.FZJ*

2016
American Chemical Society (ACS) Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/22948  doi:10.1021/acs.jctc.6b00257

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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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)
2. 143 - Controlling Configuration-Based Phenomena (POF3-143) (POF3-143)
3. DD000247 - Ab initio description of double and charge transfer excitations (192610994) (192610994)

Appears in the scientific report 2016

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; No Authors Fulltext ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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