The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions

Zhengji Zhao, Bastiaan J. Braams, Mituhiro Fukuda, Michael L. Overton, Jerome K. Percus

Research output: Contribution to journalArticle

Abstract

The two-body reduced density matrix (RDM) method for calculating electronic structures was discussed. The study was carried out incorporating three-index representability conditions. The computational cost for solving the semidefinite programs showed a large advantage for the dual formulation. It was observed that RDM methods was a perfect setting for incorporating cusp conditions for high accuracy calculations.

Original languageEnglish (US)
Pages (from-to)2095-2104
Number of pages10
JournalJournal of Chemical Physics
Volume120
Issue number5
StatePublished - Feb 1 2004

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matrix methods
Electronic structure
electronic structure
cusps
costs
formulations
Costs

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions. / Zhao, Zhengji; Braams, Bastiaan J.; Fukuda, Mituhiro; Overton, Michael L.; Percus, Jerome K.

In: Journal of Chemical Physics, Vol. 120, No. 5, 01.02.2004, p. 2095-2104.

Research output: Contribution to journalArticle

Zhao, Zhengji ; Braams, Bastiaan J. ; Fukuda, Mituhiro ; Overton, Michael L. ; Percus, Jerome K. / The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions. In: Journal of Chemical Physics. 2004 ; Vol. 120, No. 5. pp. 2095-2104.
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