Hartree Fock Ab Initio Treatment of Crystalline Systems (Lecture Notes in Chemistry)

This book describes a computational scheme for calculating the electronic properties of crystalline systems at an ab-initio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. In the second chapter the algorithms adopted in a specific computer program are illustrated. Special attention is given to a discussion of the role and influence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. Finally, a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry are presented. The book contains a detailed description of the techniques, algorithms, and capabilities of the program CRYSTAL developed by the authors and submitted to QCPE.