LEADER 04502nam 2200541 450 001 9910464389703321 005 20200520144314.0 010 $a0-19-163942-7 035 $a(CKB)3710000000107364 035 $a(EBL)1688422 035 $a(OCoLC)879421580 035 $a(MiAaPQ)EBC1688422 035 $a(Au-PeEL)EBL1688422 035 $a(CaPaEBR)ebr10867977 035 $a(CaONFJC)MIL604375 035 $a(EXLCZ)993710000000107364 100 $a20140514h20142014 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $2rdacontent 182 $2rdamedia 183 $2rdacarrier 200 10$aMaterials modelling using density functional theory $eproperties and predictions /$fFeliciano Giustino 210 1$aOxford, [England] ;$aNew York, New York :$cOxford University Press,$d2014. 210 4$dİ2014 215 $a1 online resource (303 p.) 300 $aDescription based upon print version of record. 311 $a0-19-966243-6 311 $a0-19-966244-4 320 $aIncludes bibliographical references and index. 327 $a""2.5 Independent electrons approximation""""2.6 Exclusion principle""; ""2.7 Mean-field approximation""; ""2.8 Hartree--Fock equations""; ""2.9 Kohn--Sham equations""; ""3 Density functional theory""; ""3.1 Total energy of the electronic ground state""; ""3.2 Kohn--Sham equations""; ""3.3 The local density approximation""; ""3.4 Self-consistent calculations""; ""3.5 Remit of density functional theory and limitations""; ""4 Equilibrium structures of materials: fundamentals""; ""4.1 The adiabatic approximation""; ""4.2 Atomic forces"" 327 $a""4.3 Calculating atomic forces using classical electrostatics""""4.4 How to find the equilibrium configuration using calculated forces""; ""5 Equilibrium structures of materials: calculations vs. experiment""; ""5.1 Structure of molecules""; ""5.2 Structure of crystals""; ""5.3 Comparison of DFT structures with X-ray crystallography""; ""5.4 Structure of surfaces""; ""5.5 Comparison of DFT surface reconstructions with STM""; ""6 Elastic properties of materials""; ""6.1 Elastic deformations""; ""6.2 Intuitive notions of stress and strain using computer experiments"" 327 $a""6.3 General formalism for the elastic properties of solids""""6.4 Calculating elastic constants using the DFT total energy""; ""6.5 Examples of calculations of elastic constants""; ""6.6 The stress theorem""; ""6.7 DFT predictions for materials under extreme conditions""; ""7 Vibrations of molecules and solids""; ""7.1 Heuristic notion of atomic vibrations""; ""7.2 Formal theory of vibrations for classical nuclei""; ""7.3 Calculations of vibrational eigenmodes and eigenfrequencies""; ""7.4 Vibrations of crystalline solids""; ""8 Phonons, vibrational spectroscopy and thermodynamics"" 327 $a""8.1 Basics of Raman and neutron scattering spectroscopy""""8.2 Going beyond the classical approximation for nuclei""; ""8.3 Vibrons and phonons""; ""8.4 Phonon density of states""; ""8.5 Phonon DOS and pressure--temperature phase diagrams""; ""9 Band structures and photoelectron spectroscopy""; ""9.1 Kohn--Sham energies and wavefunctions""; ""9.2 Calculation of band structures using DFT""; ""9.3 Basics of angle-resolved photoelectron spectroscopy""; ""9.4 Metals, insulators and semiconductors""; ""9.5 The band gap problem""; ""10 Dielectric function and optical spectra"" 327 $a""10.1 The dielectric function of a model solid"" 330 $aThis book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrodinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in 606 $aMaterials$xMathematical models 608 $aElectronic books. 615 0$aMaterials$xMathematical models. 676 $a620.11015118 700 $aGiustino$b Feliciano$0939086 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910464389703321 996 $aMaterials modelling using density functional theory$92116745 997 $aUNINA