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Electronic Structure Methods for Complex Materials: The Orthogonalized Linear Combination of Atomic Orbitals

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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, ...

Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals 2012, Oxford University Press, Oxford

ISBN-13: 9780199575800