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作者 Giustino, Feliciano
書名 Materials Modelling Using Density Functional Theory : Properties and Predictions
出版項 Oxford : Oxford University Press, 2014
©2014
國際標準書號 9780191639425 (electronic bk.)
9780199662449
book jacket
說明 1 online resource (303 pages)
text txt rdacontent
computer c rdamedia
online resource cr rdacarrier
附註 Cover -- Preface -- Acknowledgments -- Contents -- Notation -- 1 Computational materials modelling from first principles -- 1.1 Density functional theory -- 1.2 Examples of materials modelling from first principles -- 1.3 Timeline of DFT calculations in materials modelling -- 1.4 Reasons behind the popularity of density functional theory -- 1.5 Atomistic materials modelling and emergent properties -- 2 Many-body Schrödinger equation -- 2.1 The Coulomb interaction -- 2.2 Many-body Schrödinger equation -- 2.3 Atomic units -- 2.4 Clamped nuclei approximation -- 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 -- 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 -- 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 -- 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 -- 10.1 The dielectric function of a model solid -- 10.2 General properties of the dielectric function -- 10.3 Using DFT to calculate dielectric functions -- 10.4 Advanced concepts in the theory of the dielectric function -- 11 Density functional theory and magnetic materials -- 11.1 The Dirac equation and the concept of spin -- 11.2 Charge density and spin density -- 11.3 Spin in a system with many electrons -- 11.4 Spin and exchange energy -- 11.5 Spin in density functional theory -- 11.6 Examples of spin-DFT calculations -- Appendix A Derivation of the Hartree--Fock equations -- Appendix B Derivation of the Kohn--Sham equations -- Appendix C Numerical solution of the Kohn--Sham equations -- Appendix D Reciprocal lattice and Brillouin zone -- Appendix E Pseudopotentials -- References -- Index
The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy
Description based on publisher supplied metadata and other sources
Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2020. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries
鏈接 Print version: Giustino, Feliciano Materials Modelling Using Density Functional Theory : Properties and Predictions Oxford : Oxford University Press,c2014 9780199662449
主題 Materials -- Mathematical models
Electronic books
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