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.
Il n'y a pas encore de discussion sur ce livre
Soyez le premier à en lancer une !
Les meilleurs albums, romans, documentaires, BD à offrir aux petits et aux plus grands
Il n'est pas trop tard pour les découvrir... ou les offrir !
Inspirée d’une histoire vraie, cette BD apporte des conseils et des solutions pour sortir de l'isolement
L’écrivain franco-vénézuélien Miguel Bonnefoy poursuit l’exploration fantasmagorique de sa mémoire familiale...
