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Bibliografická citace

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0 (hodnocen0 x )
BK
First edition
Oxford : Oxford University Press, 2014
xiv, 286 stran : ilustrace (převážně barevné) ; 25 cm

objednat
ISBN 978-0-19-966244-9 (brožováno)
Dotisk 2016
Obsahuje bibliografii na stranách 264-283 a rejstřík
001462659
Contents // Notation XV // 1 Computational materials modelling from first principles 1 // 1.1 Density functional theory 2 // 1.2 Examples of materials modelling from first principles 3 // 1.3 Timeline of DFT calculations in materials modelling 13 // 1.4 Reasons behind the popularity of density functional theory 16 // 1.5 Atomistic materials modelling and emergent properties 17 // 2 Many-body Schrödinger equation 19 // 2.1 The Coulomb interaction 19 // 2.2 Many-body Schrödinger equation 20 // 2.3 Atomic units 23 // 2.4 Clamped nuclei approximation 25 // 2.5 Independent electrons approximation 27 // 2.6 Exclusion principle 29 // 2.7 Mean-field approximation 30 // 2.8 Hartree-Fock equations 32 // 2.9 Kohn- Sham equations 35 // 3 Density functional theory 36 // 3.1 Total energy of the electronic ground state 36 // 3.2 Kohn-Sham equations 39 // 3.3 The local density approximation 40 // 3.4 Self-consistent calculations 46 // 3.5 Remit of density functional theory and limitations 49 // 4 Equilibrium structures of materials: fundamentals 51 // 4.1 The adiabatic approximation 51 // 4.2 Atomic forces 54 // 4.3 Calculating atomic forces using classical electrostatics 59 // 4.4 How to find the equilibrium configuration using calculated forces 62 // 5 Equilibrium structures of materials: calculations vs. experiment 66 // 5.1 Structure of molecules 66 // 5.2 Structure of crystals 69 // 5.3 Comparison of DFT structures with X-ray crystallography 72 // 5.4 Structure of surfaces 76 // 5.5 Comparison
of DFT surface reconstructions with STM 80 // 6 Elastic properties of materials 87 // 6.1 Elastic deformations 87 // 5.2 Intuitive notions of stress and strain using computer experiments 88 // 5.3 General formalism for the elastic properties of solids 91 // 5-4 Calculating elastic constants using the DFT total energy 94 // xiv Contents // 6.5 Examples of calculations of elastic constants 96 // 6.6 The stress theorem gg // 6.7 DFT predictions for materials under extreme conditions 99 // 7 Vibrations of molecules and solids ?2 // 7.1 Heuristic notion of atomic vibrations 102 // 7.2 Formal theory of vibrations for classical nuclei 106 // 7.3 Calculations of vibrational eigenmodes and eigenfrequencies 111 // 7.4 Vibrations of crystalline solids ?5 // 8 Phonons, vibrational spectroscopy and thermodynamics 123 // 8.1 Basics of Raman and neutron scattering spectroscopy 123 // 8.2 Going beyond the classical approximation for nuclei 131 // 8.3 Vibrons and phonons I37 // 8.4 Phonon density of states 140 // 8.5 Phonon DOS and pressure-temperature phase diagrams 142 // 9 Band structures and photoelectron spectroscopy 152 // 9.1 Kohn-Sham energies and wavefunctions 152 // 9.2 Calculation of band structures using DFT I55 // 9.3 Basics of angle-resolved photoelectron spectroscopy 162 // 9.4 Metals, insulators and semiconductors 168 // 9.5 The band gap problem I73 // 10 Dielectric function and optical spectra 177 // 10.1 The dielectric function of a model solid I77 // 10.2 General properties
of the dielectric function 189 // 10.3 Using DFT to calculate dielectric functions I93 // 10.4 Advanced concepts in the theory of the dielectric function 204 // 11 Density functional theory and magnetic materials 207 // 11.1 The Dirac equation and the concept of spin 207 // 11.2 Charge density and spin density 214 // 11.3 Spin in a system with man}" electrons 220 // 11.4 Spin and exchange energy 222 // 11.5 Spin in density functional theory 227 // 11.6 Examples of spin-DFT calculations 230 // Appendix A Derivation of the Hartree—Fock equations 239 // Appendix ? Derivation of the Kohn-Sham equations 243 // Appendix C Numerical solution of the Kohn-Sham equations 246 // Appendix D Reciprocal lattice and Brillouin zone 254 // Appendix E Pseudopotentials 258 // References 264 // Index 284

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