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 language | English (US) |
|---|---|
| Pages (from-to) | 263-269 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 355 |
| Issue number | 3-4 |
| DOIs | |
| State | Published - Apr 2 2002 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry
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