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- aggregation classification "A1".
- aggregation creator B416689.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2010".
- aggregation format "application/pdf".
- aggregation hasFormat 923011.bibtex.
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- aggregation isPartOf urn:issn:0021-9606.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Chemistry".
- aggregation title "Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior".
- aggregation abstract "A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level of the usual two-index (P,Q,G) or even three-index (T-1,T-2) conditions [H. Van Aggelen , Phys. Chem. Chem. Phys. 11, 5558 (2009)]. Heteronuclear molecules tend to dissociate into fractionally charged atoms. In this paper we introduce a general class of N-representability conditions, called subsystem constraints, and show that they cure the dissociation problem at little additional computational cost. As a numerical example the singlet potential energy surface of Be B+ is studied. The extension to polyatomic molecules, where more subsystem choices can be identified, is also discussed.".
- aggregation authorList BK736423.
- aggregation issue "11".
- aggregation volume "132".
- aggregation aggregates 4133946.
- aggregation aggregates 4133947.
- aggregation isDescribedBy 923011.
- aggregation similarTo 1.3354911.
- aggregation similarTo LU-923011.