Excited states of molecules from Green's function perturbation techniques

Abstract

A recently developed approach to electronic excitations in condensed-matter systems is presented, which uses many-body perturbation techniques. The excitations result from solving the equation of motion of the single- and two-particle Green's function. This allows to describe ionization and electron affinity processes, as well as electron–hole excitations. One important feature is the scalability of the method, which can equally well be employed for both confined and extended systems. In the present work we discuss the numerical realization of the approach for the case of atoms and molecules and investigate a number of prototype systems. An important aspect is the interplay between the geometric and electronic structure for excited states. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 807–815, 2000