One of the most significant developments in computational atomic and molecular physics in
recent years has been the introduction of B-spline basis sets in calculations of atomic and …

The problem of the influence of spatial confinement on the physical and chemical properties
of many quantum mechanical systems is discussed. It covers low-dimensional electron gas …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

We propose a simple scheme for decomposition of molecular functions into single‐center
components. The problem of three‐dimensional integration in molecular systems thus …

The two basictheories of modernphysics are the theory of relativity and quantum mechanics.
While the importance of the latter in chemistry was instantly recognized, it was not until the …

I. Introduction Approximate density functional theory (DFT) has over the pastdecade
emerged as a tangible and versatile computational method. It has been employed suc …

One goal of ab initio quantumchemistry is to be predictive. Predictive quantum chemistry
requires a very accurate inclusion of the essential effects of electron correlation. Coupled …

A practical polarization propagator method devised for the treatment of valence electron
excitations in atoms and molecules is presented. This method, referred to as (second-order) …

The purpose of this review is to demonstrate advances, challenges and perspectives of
quantum chemical approaches in molecular spectroscopy of the condensed phase …

Publisher Summary The major goal of quantum chemistry is to obtain solutions to atomic
and molecular Schrodinger equations. The most uniformly successful family of methods …