Materials modelling using density functional theory :: properties and predictions /
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,...
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Oxford :
Oxford University Press,
2014.
|
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Zusammenfassung: | 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. |
| Beschreibung: | 1 online resource : illustrations (black and white, and colour) |
| Bibliographie: | Includes bibliographical references and index. |
| ISBN: | 9780191639425 0191639427 |
Internformat
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| 245 | 1 | 0 | |a Materials modelling using density functional theory : |b properties and predictions / |c Feliciano Giustino. |
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| 504 | |a Includes bibliographical references and index. | ||
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| 505 | 0 | |a 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. | |
| 505 | 8 | |a 2.7 Mean-field approximation2.8 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. | |
| 505 | 8 | |a 5 Equilibrium structures of materials: calculations vs. experiment5.1 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. | |
| 505 | 8 | |a 6.7 DFT predictions for materials under extreme conditions7 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. | |
| 505 | 8 | |a 9 Band structures and photoelectron spectroscopy9.1 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. | |
| 520 | |a 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. | ||
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Datensatz im Suchindex
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| contents | 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 approximation2.8 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. experiment5.1 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 conditions7 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 spectroscopy9.1 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. |
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| format | Electronic eBook |
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| indexdate | 2024-11-27T13:25:58Z |
| institution | BVB |
| isbn | 9780191639425 0191639427 |
| language | English |
| oclc_num | 879421580 |
| open_access_boolean | |
| owner | MAIN DE-863 DE-BY-FWS |
| owner_facet | MAIN DE-863 DE-BY-FWS |
| physical | 1 online resource : illustrations (black and white, and colour) |
| psigel | ZDB-4-EBA |
| publishDate | 2014 |
| publishDateSearch | 2014 |
| publishDateSort | 2014 |
| publisher | Oxford University Press, |
| record_format | marc |
| spelling | Giustino, Feliciano. Materials modelling using density functional theory : properties and predictions / Feliciano Giustino. Oxford : Oxford University Press, 2014. 1 online resource : illustrations (black and white, and colour) text txt rdacontent computer c rdamedia online resource cr rdacarrier Includes bibliographical references and index. Print version record. 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 approximation2.8 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. experiment5.1 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 conditions7 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 spectroscopy9.1 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. 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. Materials. http://id.loc.gov/authorities/subjects/sh85082065 Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Matériaux. Fonctionnelles densité. TECHNOLOGY & ENGINEERING Engineering (General) bisacsh TECHNOLOGY & ENGINEERING Reference. bisacsh Density functionals fast Materials fast Electronic book. has work: Materials modelling using density functional theory (Text) https://id.oclc.org/worldcat/entity/E39PCFQkMGyR4ckkxTcJDY3yBd https://id.oclc.org/worldcat/ontology/hasWork Print version: Giustino, Feliciano. Materials modelling using density functional theory. Oxford : Oxford University Press, 2014 9780199662432 FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=772852 Volltext |
| spellingShingle | Giustino, Feliciano Materials modelling using density functional theory : properties and predictions / 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 approximation2.8 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. experiment5.1 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 conditions7 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 spectroscopy9.1 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. Materials. http://id.loc.gov/authorities/subjects/sh85082065 Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Matériaux. Fonctionnelles densité. TECHNOLOGY & ENGINEERING Engineering (General) bisacsh TECHNOLOGY & ENGINEERING Reference. bisacsh Density functionals fast Materials fast |
| subject_GND | http://id.loc.gov/authorities/subjects/sh85082065 http://id.loc.gov/authorities/subjects/sh85036851 |
| title | Materials modelling using density functional theory : properties and predictions / |
| title_auth | Materials modelling using density functional theory : properties and predictions / |
| title_exact_search | Materials modelling using density functional theory : properties and predictions / |
| title_full | Materials modelling using density functional theory : properties and predictions / Feliciano Giustino. |
| title_fullStr | Materials modelling using density functional theory : properties and predictions / Feliciano Giustino. |
| title_full_unstemmed | Materials modelling using density functional theory : properties and predictions / Feliciano Giustino. |
| title_short | Materials modelling using density functional theory : |
| title_sort | materials modelling using density functional theory properties and predictions |
| title_sub | properties and predictions / |
| topic | Materials. http://id.loc.gov/authorities/subjects/sh85082065 Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Matériaux. Fonctionnelles densité. TECHNOLOGY & ENGINEERING Engineering (General) bisacsh TECHNOLOGY & ENGINEERING Reference. bisacsh Density functionals fast Materials fast |
| topic_facet | Materials. Density functionals. Matériaux. Fonctionnelles densité. TECHNOLOGY & ENGINEERING Engineering (General) TECHNOLOGY & ENGINEERING Reference. Density functionals Materials Electronic book. |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=772852 |
| work_keys_str_mv | AT giustinofeliciano materialsmodellingusingdensityfunctionaltheorypropertiesandpredictions |