LEADER 04463nam 22006615 450 001 996466794303316 005 20200707032242.0 010 $a3-540-39915-1 024 7 $a10.1007/b11279 035 $a(CKB)1000000000231020 035 $a(SSID)ssj0000322034 035 $a(PQKBManifestationID)12133503 035 $a(PQKBTitleCode)TC0000322034 035 $a(PQKBWorkID)10283241 035 $a(PQKB)10629146 035 $a(DE-He213)978-3-540-39915-5 035 $a(PPN)155179020 035 $a(EXLCZ)991000000000231020 100 $a20121227d2004 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt 182 $cc 183 $acr 200 10$aComputational Materials Science$b[electronic resource] $eFrom Basic Principles to Material Properties /$fedited by Wofram Hergert, Arthur Ernst, Markus Däne 205 $a1st ed. 2004. 210 1$aBerlin, Heidelberg :$cSpringer Berlin Heidelberg :$cImprint: Springer,$d2004. 215 $a1 online resource (XVI, 320 p. 78 illus. in color.) 225 1 $aLecture Notes in Physics,$x0075-8450 ;$v642 300 $aBibliographic Level Mode of Issuance: Monograph 311 $a3-540-21051-2 327 $aIntroduction -- Density Functional Theory and the Full-Potential Local-Orbital Approach -- Methods for Band Structure Calculations in Solids -- A Solid-State Theoretical Approach to the Optical Properties of Photonic Crystals -- Simulation of Active and Nonlinear Photonic Nanomaterials in the Finite-Difference Time-Domain Framework -- Symmetry Properties of Electronic and Photonic Band Structures -- From the Cluster to the Liquid: Ab initio Calculations on Realistic Systems Based on First-Principles Molecular Dynamics -- Magnetism, Structure and Interactions at the Atomic Scale -- Present-Day Achievements of Molecular Dynamics Simulations -- Computational Materials Science with 'Materials Studio': Applications in Catalysis -- Integration of Modelling at Various Length and Time Scales -- Simulation of Material Behaviour from the Engineering Viewpoint - Classical Approaches and New Trends -- Parallel Implementation Strategies for Algorithms from Scientific Computing -- Multi-Grid Methods - An Introduction. 330 $aComputational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications. 410 0$aLecture Notes in Physics,$x0075-8450 ;$v642 606 $aCondensed matter 606 $aMaterials science 606 $aMathematical physics 606 $aEngineering 606 $aCondensed Matter Physics$3https://scigraph.springernature.com/ontologies/product-market-codes/P25005 606 $aCharacterization and Evaluation of Materials$3https://scigraph.springernature.com/ontologies/product-market-codes/Z17000 606 $aTheoretical, Mathematical and Computational Physics$3https://scigraph.springernature.com/ontologies/product-market-codes/P19005 606 $aEngineering, general$3https://scigraph.springernature.com/ontologies/product-market-codes/T00004 615 0$aCondensed matter. 615 0$aMaterials science. 615 0$aMathematical physics. 615 0$aEngineering. 615 14$aCondensed Matter Physics. 615 24$aCharacterization and Evaluation of Materials. 615 24$aTheoretical, Mathematical and Computational Physics. 615 24$aEngineering, general. 676 $a620.1/1011 702 $aHergert$b Wofram$4edt$4http://id.loc.gov/vocabulary/relators/edt 702 $aErnst$b Arthur$4edt$4http://id.loc.gov/vocabulary/relators/edt 702 $aDäne$b Markus$4edt$4http://id.loc.gov/vocabulary/relators/edt 906 $aBOOK 912 $a996466794303316 996 $aComputational materials science$9670620 997 $aUNISA