TY - JOUR

T1 - Ensuring N-representability

T2 - Coleman's algorithm

AU - Beste, A.

AU - Runge, K.

AU - Bartlett, R.

N1 - Funding Information:
We want to thank Dr. A.J. Coleman for inspiring conversations. This work has been supported by the US AFOSR under grant No. F49620-98-1-0477.

PY - 2002/4/2

Y1 - 2002/4/2

N2 - 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.

AB - 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.

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U2 - 10.1016/S0009-2614(02)00239-7

DO - 10.1016/S0009-2614(02)00239-7

M3 - Article

AN - SCOPUS:0011169664

SN - 0009-2614

VL - 355

SP - 263

EP - 269

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -