Mathematical and computational tools in theoretical chemistry

Abstract

It is with pleasure that we offer the readers of the Journal of Mathematical Chemistry, JCM, this Special Issue consisting of the contributions to Mathematical and computational tools in theoretical chemistry presented at the 8th International Conference of Computational and Mathematical Methods in Science and Engineering, CMMSE2008, held at Hotel Melia Galua, La Manga del Mar Menor, Murcia, Spain, June 13–16, 2008. This special issue is another one in a line of CMMSE special issues, prior advances are in the references [1–5]. As the main emphasis and profile of each CMMSE conference state, viz. they are multi-disciplinary, they combine important and novel mathematical and computational methods as well as innovative modelling and algorithms common to a wide spectrum of areas of human activity and finally new insights and understanding of the necessary development and evolution of present state of the art of mathematical and computational techniques and models. In this particular issue we will find, as the first article, important improvements in convergence and stability of applications to birth and death processes in chemical phenomena via iterative refinement of a certain class of matrices. A completely different contribution concerning neutron rich matter then follows. Since the methods, used here by the author, have a large overlap with the standard machinery of Quantum Chemistry, for instance the interaction model, the spherical harmonics analysis, and further with general techniques used in Theoretical Chemistry and Chemical Physics, e.g. cluster simulations, thermodynamic dependencies etc., the editors found the