Ensuring N-representability: Coleman's algorithm

A. Beste, K. Runge, R. Bartlett

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

The energy of a system which is described by a Hamiltonian which includes at most two-particle interactions can be expressed in terms of the second order reduced density matrix. However, for the 2-matrix to have proper symmetry is a weaker condition than requiring that the wavefunction be antisymmetric, which is called the N-representability problem, a problem of long term interest. Coleman [Reduced Density Matrices: Coulson's Challenge, Springer, New York, 2000] however, proposed an algorithm which ensures N-representability. In this Letter we examine the algorithm and show its connection to the full configuration interaction method and the contracted Schroedinger equation.

Original languageEnglish (US)
Pages (from-to)263-269
Number of pages7
JournalChemical Physics Letters
Volume355
Issue number3-4
DOIs
StatePublished - Apr 2 2002
Externally publishedYes

ASJC Scopus subject areas

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

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