LEADER 04603nam 22006975 450 001 9910298585003321 005 20200704044241.0 010 $a3-319-94226-3 024 7 $a10.1007/978-3-319-94226-1 035 $a(CKB)4100000004974948 035 $a(MiAaPQ)EBC5438668 035 $a(DE-He213)978-3-319-94226-1 035 $a(PPN)229494862 035 $a(EXLCZ)994100000004974948 100 $a20180626d2018 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aComputer Algebra and Materials Physics $eA Practical Guidebook to Group Theoretical Computations in Materials Science /$fby Akihito Kikuchi 205 $a1st ed. 2018. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2018. 215 $a1 online resource (212 pages) 225 1 $aSpringer Series in Materials Science,$x0933-033X ;$v272 311 $a3-319-94225-5 327 $aDedication -- Preface -- Introduction -- Computation of Group Theoretical Properties Using "GAP" -- Some Preliminaries -- Application 1: Identification of Wave Functions to Irreducible Representations -- Application 2: A Systematic Way of the Material Designing -- Technical Details -- Symmetry in C60 -- Analysis of Vibrational Mode in C60 -- Final Remarks -- Appendices A-J. 330 $aThis book is intended as an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The first part explains how to use computer algebra for applications in solid-state simulation, based on the GAP computer algebra package. Computer algebra enables us to easily obtain various group theoretical properties, such as the representations, character tables, and subgroups. Furthermore it offers a new perspective on material design, which could be executed in a mathematically rigorous and systematic way. The second part then analyzes the relation between the structural symmetry and the electronic structure in C60 (as an example of a system without periodicity). The principal object of the study was to illustrate the hierarchical change in the quantum-physical properties of the molecule, which correlates to the reduction in the symmetry (as it descends down in the ladder of subgroups). The book also presents the computation of the vibrational modes of the C60 by means of the computer algebra. In order to serve the common interests of researchers, the details of the computations (the required initial data and the small programs developed for the purpose) are explained in as much detail as possible. . 410 0$aSpringer Series in Materials Science,$x0933-033X ;$v272 606 $aMaterials science 606 $aMathematical physics 606 $aEngineering?Materials 606 $aChemistry, Physical and theoretical 606 $aAtoms 606 $aPhysics 606 $aSolid state physics 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 $aMaterials Engineering$3https://scigraph.springernature.com/ontologies/product-market-codes/T28000 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aAtomic, Molecular, Optical and Plasma Physics$3https://scigraph.springernature.com/ontologies/product-market-codes/P24009 606 $aSolid State Physics$3https://scigraph.springernature.com/ontologies/product-market-codes/P25013 615 0$aMaterials science. 615 0$aMathematical physics. 615 0$aEngineering?Materials. 615 0$aChemistry, Physical and theoretical. 615 0$aAtoms. 615 0$aPhysics. 615 0$aSolid state physics. 615 14$aCharacterization and Evaluation of Materials. 615 24$aTheoretical, Mathematical and Computational Physics. 615 24$aMaterials Engineering. 615 24$aTheoretical and Computational Chemistry. 615 24$aAtomic, Molecular, Optical and Plasma Physics. 615 24$aSolid State Physics. 676 $a620.11015118 700 $aKikuchi$b Akihito$4aut$4http://id.loc.gov/vocabulary/relators/aut$0768788 906 $aBOOK 912 $a9910298585003321 996 $aComputer Algebra and Materials Physics$91566665 997 $aUNINA