Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N -representability conditions

Maho Nakata, Bastiaan J. Braams, Mituhiro Fukuda, Jerome Percus, Makoto Yamashita, Zhengji Zhao

Research output: Contribution to journalArticle

Abstract

Calculations on small molecular systems indicate that the variational approach employing the two-particle reduced density matrix (2-RDM) as the basic unknown and applying the P, Q, G, T1, and T2 representability conditions provides an accuracy that is competitive with the best standard ab initio methods of quantum chemistry. However, in this paper we consider a simple class of Hamiltonians for which an exact ground state wave function can be written as a single Slater determinant and yet the same 2-RDM approach gives a drastically nonrepresentable result. This shows the need for stronger representability conditions than the mentioned ones.

Original languageEnglish (US)
Article number244109
JournalJournal of Chemical Physics
Volume125
Issue number24
DOIs
StatePublished - 2006

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Hamiltonians
Quantum chemistry
Wave functions
Ground state
quantum chemistry
determinants
wave functions
ground state

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N -representability conditions. / Nakata, Maho; Braams, Bastiaan J.; Fukuda, Mituhiro; Percus, Jerome; Yamashita, Makoto; Zhao, Zhengji.

In: Journal of Chemical Physics, Vol. 125, No. 24, 244109, 2006.

Research output: Contribution to journalArticle

Nakata, Maho ; Braams, Bastiaan J. ; Fukuda, Mituhiro ; Percus, Jerome ; Yamashita, Makoto ; Zhao, Zhengji. / Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N -representability conditions. In: Journal of Chemical Physics. 2006 ; Vol. 125, No. 24.
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