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[null,"1.","Record Nr.",null,"UNINA9910464389703321"]
[null,null,"Autore",null,"Giustino Feliciano"]
[null,null,"Titolo",null,"Materials modelling using density functional theory : properties and predictions / / Feliciano Giustino"]
[null,null,"Pubbl/distr/stampa",null,"Oxford, [England] ; ; New York, New York : , : Oxford University Press, , 2014"]
[{"$nulls":4},"©2014"]
[null,null,"ISBN",null,"0-19-163942-7"]
[null,null,"Descrizione fisica",null,"1 online resource (303 p.)"]
[null,null,"Disciplina",null,"620.11015118"]
[null,null,"Soggetti",null,"Materials - Mathematical models"]
[{"$nulls":4},"Electronic books."]
[null,null,"Lingua di pubblicazione",null,"Inglese"]
[null,null,"Formato",null,"Materiale a stampa"]
[null,null,null,"Livello bibliografico","Monografia"]
[null,null,null,"Note generali","Description based upon print version of record."]
[null,null,null,"Nota di bibliografia","Includes bibliographical references and index."]
[null,null,"Nota di contenuto",null,"\"\"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\"\""]
[{"$nulls":4},"\"\"4.3 Calculating atomic forces using classical electrostatics\"\"\"\"4.4 How to find the equilibrium configuration using calculated forces\"\"; \"\"5 Equilibrium structures of materials: calculations vs. experiment\"\"; \"\"5.1 Structure of molecules\"\"; \"\"5.2 Structure of crystals\"\"; \"\"5.3 Comparison of DFT structures with X-ray crystallography\"\"; \"\"5.4 Structure of surfaces\"\"; \"\"5.5 Comparison of DFT surface reconstructions with STM\"\"; \"\"6 Elastic properties of materials\"\"; \"\"6.1 Elastic deformations\"\"; \"\"6.2 Intuitive notions of stress and strain using computer experiments\"\""]
[{"$nulls":4},"\"\"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, "]
[{"$nulls":4},"vibrational spectroscopy and thermodynamics\"\""]
[{"$nulls":4},"\"\"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\"\""]
[{"$nulls":4},"\"\"10.1 The dielectric function of a model solid\"\""]
[null,null,null,"Sommario/riassunto","This 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"]