Accession Number:

AD0625212

Title:

LOWER BOUNDS FOR THE EIGENVALUES OF FIRST ORDER DENSITY MATRICES,

Descriptive Note:

Corporate Author:

UPPSALA UNIV (SWEDEN) QUANTUM CHEMISTRY GROUP

Personal Author(s):

• Kutzelinigg,Werner
• Smith,Vedene H.

Report Date:

1964-09-15

Pagination or Media Count:

17.0

Abstract:

Lower bounds for the first n eigenvalues of the first order density matrix corresponding to a quantum mechanical state of an n-electron system are derived under the three assumptions 1 that one knows a lower bound to the overlap integral of an arbitrary normalized Slater determinant with the true wave function. 2 that the configuration interaction expansion of the true wave function contains only singly, doubly etc. up to m-fold excited configurations with respect to a ground configuration, where m or n . 3 that the electronic interaction term in the Hamiltonian is proportional to a parameter, lambda, and that a perturbation expansion in terms of this parameter is possible. In the latter case one finds that the idempotency of the one particle density matrix is stable with respect to first order perturbations. Author

Descriptors:

• *ATOMIC PROPERTIES
• DENSITY
• WAVE FUNCTIONS
• QUANTUM THEORY
• ENERGY
• DETERMINANTS(MATHEMATICS)
• SWEDEN

Subject Categories:

• Atomic and Molecular Physics and Spectroscopy
• Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE