Converging self-consistent field equations in quantum chemistry - Recent achievements and remaining challenges

Abstract

This paper reviews popular acceleration techniques to converge the non-linear self-consistent field equations appearing in quantum chemistry calculations with localized basis sets. The different methodologies, as well as their advantages and limitations are discussed within the same framework. Several illustrative examples of calculations are presented. This paper attempts to describe recent achievements and remaining challenges in this field. © EDP Sciences, SMAI 2007.