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

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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
DOIs
StatePublished - Feb 1 2004

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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