Energy variation and elementary Jacobi rotations

Abstract:

A general exploration of elementary Jacobi unitary transformations is carried out in order to acomplish, within the LCAO-MO scheme, the minimum search of the electronic energy expression for any system and to construct an optimal wavefunction. It has been found that when comparing the Jacobi procedure with the classical SCF schemes, based on coupling operators, some facts arise allowing to consider the unitary transformation technique as an excellent candidate to compute energy and an alternative way to take into account in front SCF procedures. © 1983.

Año de publicación:

1983

Keywords:

Fuente:

scopus