Ensuring N-representability: Coleman's algorithm

A. Beste, Keith A Runge, R. Bartlett

Research output: Contribution to journalArticle

18 Citations (Scopus)

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

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Schroedinger equation
particle interactions
configuration interaction
Hamiltonians
Particle interactions
Wave functions
symmetry
matrices
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Ensuring N-representability : Coleman's algorithm. / Beste, A.; Runge, Keith A; Bartlett, R.

In: Chemical Physics Letters, Vol. 355, No. 3-4, 02.04.2002, p. 263-269.

Research output: Contribution to journalArticle

Beste, A. ; Runge, Keith A ; Bartlett, R. / Ensuring N-representability : Coleman's algorithm. In: Chemical Physics Letters. 2002 ; Vol. 355, No. 3-4. pp. 263-269.
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