Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.It is important to note that this type of system served as the original motivation for the OLCAO method. ... The first application of the OLCAO method to amorphous Si (a-Si) was with a 61-atom periodic continuous random tetrahedral networkanbsp;...
|Title||:||Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals|
|Author||:||Wai-Yim Ching, Paul Rulis|
|Publisher||:||OUP Oxford - 2012-05-17|