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

doi:10.1063/1.1636721

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 journal › Article › peer-review

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 language	English (US)
Pages (from-to)	2095-2104
Number of pages	10
Journal	Journal of Chemical Physics
Volume	120
Issue number	5
DOIs	https://doi.org/10.1063/1.1636721
State	Published - Feb 1 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1636721

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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.",

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

Abstract

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