A modern approach to ab initio computing in chemistry, molecular and materials science and technologies

Abstract

In this document we examine the present situation of Ab initio computing in Chemistry and Molecular and Materials Science and Technologies applications. To this end we give a short survey of the most popular quantum chemistry and quantum (as well as classical and semiclassical) molecular dynamics programs and packages. We then examine the need to move to higher complexity multiscale computational applications and the related need to adopt for them on the platform side cloud and grid computing. On this ground we examine also the need for reorganizing. The design of a possible roadmap to establishing a Chemistry Virtual Research Community is then sketched and some examples of Chemistry and Molecular and Materials Science and Technologies prototype applications exploiting the synergy between competences and distributed platforms are illustrated for these applications the middleware and work habits into cooperative schemes and virtual research communities (part of the first draft of this paper has been incorporated in the white paper issued by the Computational Chemistry Division of EUCHEMS in August 2012).