"Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others" von Roald Hoffmann bietet eine umfassende Einführung in die Anwendung computergestützter Methoden zur Untersuchung und...

Modern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is...