"Structure électronique." . . "Electronic structure." . . "Electronic Structure" . "Density functionals." . . "SCIENCE / Nanoscience." . . . . "Materials Testing." . . "Materials / Testing." . "Materials Testing" . "Berechnung." . . "Materials Electric properties." . . "Materials / Electric properties." . "Électronique de l'état solide." . . "Functional Analysis" . . "Chimie quantique." . . . . . . . . . . . . . "This title 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 specialises in large and complex models and is able to compute a variety of useful properties including electronic, optical, and spectroscopic properties." . "Online-Publikation" . . . . . . . . "Electronic structure methods for complex materials the orthogonalized linear combination of atomic orbitals" . . "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 fordiscussions 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 spectroscopycalculation." . . "Electronic structure methods" . . . . . . "La 4e de couv. indique : \"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.\"" . . . . . . . "Electronic structure methods for complex materials : the orthogonalized linear combination of atomic orbitals" . "Electronic structure methods for complex materials : the orthogonalized linear combination of atomic orbitals"@en . . . . "Electronic Structure Methods for Complex Materials The orthogonalized linear combination of atomic Orbitals"@en . . . . . . "Electronic books" . . . . "Dichtefunktionalformalismus." . . "Elektronenstruktur." . . "Orbitales atomiques." . . "Fonctionnelles densité." . .