First- and Second-Order Density Matrices of Symmetry-Projected Single-Determinant Wavefunctions
- 1 July 1969
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 51 (1) , 296-301
- https://doi.org/10.1063/1.1671722
Abstract
We derive the first- and second-order density matrices of symmetry-projected single-determinant wavefunctions, in the case of finite groups. We also give the first-order density matrices for functions projected in the axial-rotation group. A method is presented for extracting from a density matrix its totally symmetric component, and the eigenfunctions of this component are shown to be the same after projection as before.Keywords
This publication has 4 references indexed in Scilit:
- Symmetry properties of natural orbitals and geminals I. Construction of spin‐ and symmetry‐adapted functionsInternational Journal of Quantum Chemistry, 1968
- Second-Order Density Matrix for a Spin-Projected Single DeterminantThe Journal of Chemical Physics, 1967
- Group Algebra, Convolution Algebra, and Applications to Quantum MechanicsReviews of Modern Physics, 1967
- Natural Expansion of the First-Order Density Matrix for a Spin-Projected Single DeterminantThe Journal of Chemical Physics, 1964