ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
N-representability conditions for a two-particle density operator implied by positive-semidefiniteness of the projection operator PN+1(φ1 Λ ΨN) are derived and discussed. The operator PN+1(φ1 Λ ΨN) projects onto an (N + 1)-particle antisymmetric function φ1 Λ ΨN, the Grassmann product of a one-particle factor φ1 and an N-particle factor ΨN. The polar subcone P2N(g, q) to the set of N-representable two-particle density operators P2N which corresponds to these conditions is found. It is shown that its extreme rays belong to two orbits for the action of the unitary group of transformations in one-particle Hilbert space. The facial structure of the convex set P2N exposed by elements of P2N(g, q) is analyzed. An example of the operator that changes the structure of its bottom eigenspace when the number of fermions N surpasses a certain value is noted. A new approach to the diagonal conditions for N-representability is found. It consists of the decomposition of the N-particle antisymmetric identity operator onto the mutually orthogonal projection operators.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270608
