Titlebook: Computational Materials Science; From Basic Principle W. Hergert,M. D?ne,A. Ernst Book 2004 Springer-Verlag Berlin Heidelberg 2004 basics.c

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1. Introduction,-matter systems. Since materials are complex in nature, past theoretical investigations were restricted mostly to simple models. Recent progress in computer technology made a realistic description of a wide range of materials possible. Since then the computational material science has rapidly develo

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6. Symmetry Properties of Electronic and Photonic Band Structures, to electronic and photonic band structures. The symmetry properties of the Schr?dinger equation and Maxwell’s equations as well will be investigated. We have developed methods to simplify group theoretical investigations based on the computer algebra system ..

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7. From the Cluster to the Liquid: Ab-Initio Calculations on Realistic Systems Based on First-Princirst-principles molecular dynamics provides a reliable atomic-scale tool to optimize geometries and follow the dynamical evolution at different temperatures. We present three examples of application of first-principles molecular dynamics to the study of finite systems and disordered, bulk networks.

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