The variational determination of the second-order reduced density matrices arising from N-electron doubly occupied configuration interaction wave functions has recently been proposed as a method to describe systems possessing ...

This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the ...

Fukui matrices considered as the generalization of the concept of Fukui densities are decomposed into their pairing and unpairing contributions within the theory of the reduced density matrices. Their algebraic structure ...

The G-particle-hole hypervirial (GHV) equation has been recently reported (Valdemoro et al., Sixth International Congress of the International Society for Theoretical Chemical Physics Vancouver: Canada, 2008. Alcoba et ...

We have recently (Valdemoro et al., Sixth International Congress of the International Society for Theoretical Chemical Physics, 2008; Alcoba et al., Int J Quantum Chem, in press) reported the form of the G-particle-hole ...

The noncollinear spin-spiral density wave of the uniform electron gas is studied in the framework of reduced-density-matrix-functional theory. For the Hartree-Fock approximation, which can be obtained as a limiting case ...

A purification procedure that simultaneously corrects the N - and S -representability main defects of a second-order reduced density matrix (2RDM), second-order hole reduced density matrix (2HRDM), and second-order G matrix ...