Electronic Structure Methods for Complex Materials (Hardcover)

Hardcover. 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 theoryset the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containingimpurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation. This book details the application of the OLCAO method for calculating the properties of solids from fundamental principles to a wide array of material systems. The method specializes in large and complex models and is able to compute a variety of useful properties including electronic, optical, and spectroscopic properties. This item is printed on demand. Shipping may be from our UK warehouse or from our Australian or US warehouses, depending on stock availability.…