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Density functional theory [[electronic resource] ] : a practical introduction / / David S. Sholl and Jan Steckel
| Density functional theory [[electronic resource] ] : a practical introduction / / David S. Sholl and Jan Steckel |
| Autore | Sholl David S |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2009 |
| Descrizione fisica | 1 online resource (252 p.) |
| Disciplina | 530.14/4 |
| Altri autori (Persone) | SteckelJanice A |
| Soggetto topico |
Density functionals
Mathematical physics Quantum chemistry |
| ISBN |
1-118-21104-9
1-282-13728-X 9786612137280 0-470-44771-0 0-470-44770-2 |
| Classificazione |
UL 2000
VE 5650 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
DENSITY FUNCTIONAL THEORY; CONTENTS; Preface; 1 What Is Density Functional Theory?; 1.1 How to Approach This Book; 1.2 Examples of DFT in Action; 1.2.1 Ammonia Synthesis by Heterogeneous Catalysis; 1.2.2 Embrittlement of Metals by Trace Impurities; 1.2.3 Materials Properties for Modeling Planetary Formation; 1.3 The Schrödinger Equation; 1.4 Density Functional Theory-From Wave Functions to Electron Density; 1.5 Exchange-Correlation Functional; 1.6 The Quantum Chemistry Tourist; 1.6.1 Localized and Spatially Extended Functions; 1.6.2 Wave-Function-Based Methods; 1.6.3 Hartree-Fock Method
1.6.4 Beyond Hartree-Fock1.7 What Can DFT Not Do?; 1.8 Density Functional Theory in Other Fields; 1.9 How to Approach This Book (Revisited); References; Further Reading; 2 DFT Calculations for Simple Solids; 2.1 Periodic Structures, Supercells, and Lattice Parameters; 2.2 Face-Centered Cubic Materials; 2.3 Hexagonal Close-Packed Materials; 2.4 Crystal Structure Prediction; 2.5 Phase Transformations; Exercises; Further Reading; Appendix Calculation Details; 3 Nuts and Bolts of DFT Calculations; 3.1 Reciprocal Space and k Points; 3.1.1 Plane Waves and the Brillouin Zone 3.1.2 Integrals in k Space3.1.3 Choosing k Points in the Brillouin Zone; 3.1.4 Metals-Special Cases in k Space; 3.1.5 Summary of k Space; 3.2 Energy Cutoffs; 3.2.1 Pseudopotentials; 3.3 Numerical Optimization; 3.3.1 Optimization in One Dimension; 3.3.2 Optimization in More than One Dimension; 3.3.3 What Do I Really Need to Know about Optimization?; 3.4 DFT Total Energies-An Iterative Optimization Problem; 3.5 Geometry Optimization; 3.5.1 Internal Degrees of Freedom; 3.5.2 Geometry Optimization with Constrained Atoms; 3.5.3 Optimizing Supercell Volume and Shape; Exercises; References Further ReadingAppendix Calculation Details; 4 DFT Calculations for Surfaces of Solids; 4.1 Importance of Surfaces; 4.2 Periodic Boundary Conditions and Slab Models; 4.3 Choosing k Points for Surface Calculations; 4.4 Classification of Surfaces by Miller Indices; 4.5 Surface Relaxation; 4.6 Calculation of Surface Energies; 4.7 Symmetric and Asymmetric Slab Models; 4.8 Surface Reconstruction; 4.9 Adsorbates on Surfaces; 4.9.1 Accuracy of Adsorption Energies; 4.10 Effects of Surface Coverage; Exercises; References; Further Reading; Appendix Calculation Details 5 DFT Calculations of Vibrational Frequencies5.1 Isolated Molecules; 5.2 Vibrations of a Collection of Atoms; 5.3 Molecules on Surfaces; 5.4 Zero-Point Energies; 5.5 Phonons and Delocalized Modes; Exercises; Reference; Further Reading; Appendix Calculation Details; 6 Calculating Rates of Chemical Processes Using Transition State Theory; 6.1 One-Dimensional Example; 6.2 Multidimensional Transition State Theory; 6.3 Finding Transition States; 6.3.1 Elastic Band Method; 6.3.2 Nudged Elastic Band Method; 6.3.3 Initializing NEB Calculations; 6.4 Finding the Right Transition States 6.5 Connecting Individual Rates to Overall Dynamics |
| Record Nr. | UNINA-9910146412203321 |
Sholl David S
|
||
| Hoboken, N.J., : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Density functional theory [[electronic resource] ] : a practical introduction / / David S. Sholl and Jan Steckel
| Density functional theory [[electronic resource] ] : a practical introduction / / David S. Sholl and Jan Steckel |
| Autore | Sholl David S |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2009 |
| Descrizione fisica | 1 online resource (252 p.) |
| Disciplina | 530.14/4 |
| Altri autori (Persone) | SteckelJanice A |
| Soggetto topico |
Density functionals
Mathematical physics Quantum chemistry |
| ISBN |
1-118-21104-9
1-282-13728-X 9786612137280 0-470-44771-0 0-470-44770-2 |
| Classificazione |
UL 2000
VE 5650 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
DENSITY FUNCTIONAL THEORY; CONTENTS; Preface; 1 What Is Density Functional Theory?; 1.1 How to Approach This Book; 1.2 Examples of DFT in Action; 1.2.1 Ammonia Synthesis by Heterogeneous Catalysis; 1.2.2 Embrittlement of Metals by Trace Impurities; 1.2.3 Materials Properties for Modeling Planetary Formation; 1.3 The Schrödinger Equation; 1.4 Density Functional Theory-From Wave Functions to Electron Density; 1.5 Exchange-Correlation Functional; 1.6 The Quantum Chemistry Tourist; 1.6.1 Localized and Spatially Extended Functions; 1.6.2 Wave-Function-Based Methods; 1.6.3 Hartree-Fock Method
1.6.4 Beyond Hartree-Fock1.7 What Can DFT Not Do?; 1.8 Density Functional Theory in Other Fields; 1.9 How to Approach This Book (Revisited); References; Further Reading; 2 DFT Calculations for Simple Solids; 2.1 Periodic Structures, Supercells, and Lattice Parameters; 2.2 Face-Centered Cubic Materials; 2.3 Hexagonal Close-Packed Materials; 2.4 Crystal Structure Prediction; 2.5 Phase Transformations; Exercises; Further Reading; Appendix Calculation Details; 3 Nuts and Bolts of DFT Calculations; 3.1 Reciprocal Space and k Points; 3.1.1 Plane Waves and the Brillouin Zone 3.1.2 Integrals in k Space3.1.3 Choosing k Points in the Brillouin Zone; 3.1.4 Metals-Special Cases in k Space; 3.1.5 Summary of k Space; 3.2 Energy Cutoffs; 3.2.1 Pseudopotentials; 3.3 Numerical Optimization; 3.3.1 Optimization in One Dimension; 3.3.2 Optimization in More than One Dimension; 3.3.3 What Do I Really Need to Know about Optimization?; 3.4 DFT Total Energies-An Iterative Optimization Problem; 3.5 Geometry Optimization; 3.5.1 Internal Degrees of Freedom; 3.5.2 Geometry Optimization with Constrained Atoms; 3.5.3 Optimizing Supercell Volume and Shape; Exercises; References Further ReadingAppendix Calculation Details; 4 DFT Calculations for Surfaces of Solids; 4.1 Importance of Surfaces; 4.2 Periodic Boundary Conditions and Slab Models; 4.3 Choosing k Points for Surface Calculations; 4.4 Classification of Surfaces by Miller Indices; 4.5 Surface Relaxation; 4.6 Calculation of Surface Energies; 4.7 Symmetric and Asymmetric Slab Models; 4.8 Surface Reconstruction; 4.9 Adsorbates on Surfaces; 4.9.1 Accuracy of Adsorption Energies; 4.10 Effects of Surface Coverage; Exercises; References; Further Reading; Appendix Calculation Details 5 DFT Calculations of Vibrational Frequencies5.1 Isolated Molecules; 5.2 Vibrations of a Collection of Atoms; 5.3 Molecules on Surfaces; 5.4 Zero-Point Energies; 5.5 Phonons and Delocalized Modes; Exercises; Reference; Further Reading; Appendix Calculation Details; 6 Calculating Rates of Chemical Processes Using Transition State Theory; 6.1 One-Dimensional Example; 6.2 Multidimensional Transition State Theory; 6.3 Finding Transition States; 6.3.1 Elastic Band Method; 6.3.2 Nudged Elastic Band Method; 6.3.3 Initializing NEB Calculations; 6.4 Finding the Right Transition States 6.5 Connecting Individual Rates to Overall Dynamics |
| Record Nr. | UNINA-9910822436203321 |
|
Sholl David S
|
||
| Hoboken, N.J., : Wiley, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Time-dependent density-functional theory [[electronic resource] ] : concepts and applications / / Carsten Ullrich
| Time-dependent density-functional theory [[electronic resource] ] : concepts and applications / / Carsten Ullrich |
| Autore | Ullrich Carsten |
| Pubbl/distr/stampa | Oxford, : Oxford University Press, c2012 |
| Descrizione fisica | 1 online resource (541 p.) |
| Disciplina | 541.28 |
| Collana | Oxford graduate texts |
| Soggetto topico |
Density functionals
Mathematical physics |
| ISBN |
0-19-162744-5
0-19-884193-0 1-283-42682-X 0-19-162691-0 9786613426826 |
| Classificazione | UL 2000 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Contents; List of abbreviations; 1 Introduction; 1.1 A survey of time-dependent phenomena; 1.2 Preview of and guide to this book; 2 Review of ground-state density-functional theory; 2.1 The formal framework of DFT; 2.2 Exact properties; 2.3 Approximate functionals; PART I: THE BASIC FORMALISM OF TDDFT; 3 Fundamental existence theorems; 3.1 Time-dependent many-body systems; 3.2 The Runge-Gross theorem; 3.3 The van Leeuwen theorem; 4 The time-dependent Kohn-Sham scheme; 4.1 The time-dependent Kohn-Sham equation; 4.2 Spin-dependent systems; 4.3 The adiabatic approximation
4.4 The meaning of self-consistency in DFT and TDDFT4.5 Numerical time propagation; 5 Time-dependent observables; 5.1 Explicit density functionals; 5.2 Implicit density functionals; 5.3 The time-dependent energy; 6 Properties of the time-dependent xc potential; 6.1 What is the universal xc functional?; 6.2 Some exact conditions; 6.3 Galilean invariance and the harmonic potential theorem; 6.4 Memory and causality; 6.5 Initial-state dependence; 6.6 Time-dependent variational principles; 6.7 Discontinuity upon change of particle number; PART II: LINEAR RESPONSE AND EXCITATION ENERGIES 7 The formal framework of linear-response TDDFT7.1 General linear-response theory; 7.2 Spectroscopic observables; 7.3 Linear density response in TDDFT; 7.4 Warm-up exercise: TDDFT for two-level systems; 7.5 Calculation of excitation energies: the Casida equation; 7.6 The Tamm-Dancoff approximation and other simplifications; 7.7 Excitation energies with time-dependent Hartree-Fock theory; 8 The frequency-dependent xc kernel; 8.1 Exact properties; 8.2 Approximations; 8.3 The xc kernels of the homogeneous electron liquid; 9 Applications to atomic and molecular systems 9.1 Excitation energies of small systems: basic trends and features9.2 Molecular excited-state properties with TDDFT: an overview; 9.3 Double excitations; 9.4 Charge-transfer excitations; 9.5 The Sternheimer equation; 9.6 Optical spectra via time propagation schemes; PART III: FURTHER DEVELOPMENTS; 10 Time-dependent current-DFT; 10.1 The adiabatic approximation and beyond; 10.2 The failure of nonadiabatic local approximations in TDDFT; 10.3 The formal framework of TDCDFT; 10.4 The VK functional; 10.5 Applications of TDCDFT in the linear-response regime 10.6 Memory effects: elasticity and dissipation11 The time-dependent optimized effective potential; 11.1 The static OEP approach for orbital functionals; 11.2 The TDOEP scheme; 11.3 TDOEP in the linear regime; 12 Extended systems; 12.1 Electronic structure and excitations of periodic solids; 12.2 Spectroscopy of density fluctuations: plasmons; 12.3 Optical absorption and excitons; 12.4 TDCDFT in periodic systems; 13 TDDFT and many-body theory; 13.1 Perturbation theory along the adiabatic connection; 13.2 Nonequilibrium Green's functions and the Keldysh action 13.3 xc kernels from many-body theory |
| Record Nr. | UNINA-9910792254203321 |
|
Ullrich Carsten
|
||
| Oxford, : Oxford University Press, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Time-dependent density-functional theory : concepts and applications / / Carsten Ullrich
| Time-dependent density-functional theory : concepts and applications / / Carsten Ullrich |
| Autore | Ullrich Carsten |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Oxford, : Oxford University Press, c2012 |
| Descrizione fisica | 1 online resource (541 p.) |
| Disciplina | 541.28 |
| Collana | Oxford graduate texts |
| Soggetto topico |
Density functionals
Mathematical physics |
| ISBN |
0-19-162744-5
0-19-884193-0 1-283-42682-X 0-19-162691-0 9786613426826 |
| Classificazione | UL 2000 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Contents; List of abbreviations; 1 Introduction; 1.1 A survey of time-dependent phenomena; 1.2 Preview of and guide to this book; 2 Review of ground-state density-functional theory; 2.1 The formal framework of DFT; 2.2 Exact properties; 2.3 Approximate functionals; PART I: THE BASIC FORMALISM OF TDDFT; 3 Fundamental existence theorems; 3.1 Time-dependent many-body systems; 3.2 The Runge-Gross theorem; 3.3 The van Leeuwen theorem; 4 The time-dependent Kohn-Sham scheme; 4.1 The time-dependent Kohn-Sham equation; 4.2 Spin-dependent systems; 4.3 The adiabatic approximation
4.4 The meaning of self-consistency in DFT and TDDFT4.5 Numerical time propagation; 5 Time-dependent observables; 5.1 Explicit density functionals; 5.2 Implicit density functionals; 5.3 The time-dependent energy; 6 Properties of the time-dependent xc potential; 6.1 What is the universal xc functional?; 6.2 Some exact conditions; 6.3 Galilean invariance and the harmonic potential theorem; 6.4 Memory and causality; 6.5 Initial-state dependence; 6.6 Time-dependent variational principles; 6.7 Discontinuity upon change of particle number; PART II: LINEAR RESPONSE AND EXCITATION ENERGIES 7 The formal framework of linear-response TDDFT7.1 General linear-response theory; 7.2 Spectroscopic observables; 7.3 Linear density response in TDDFT; 7.4 Warm-up exercise: TDDFT for two-level systems; 7.5 Calculation of excitation energies: the Casida equation; 7.6 The Tamm-Dancoff approximation and other simplifications; 7.7 Excitation energies with time-dependent Hartree-Fock theory; 8 The frequency-dependent xc kernel; 8.1 Exact properties; 8.2 Approximations; 8.3 The xc kernels of the homogeneous electron liquid; 9 Applications to atomic and molecular systems 9.1 Excitation energies of small systems: basic trends and features9.2 Molecular excited-state properties with TDDFT: an overview; 9.3 Double excitations; 9.4 Charge-transfer excitations; 9.5 The Sternheimer equation; 9.6 Optical spectra via time propagation schemes; PART III: FURTHER DEVELOPMENTS; 10 Time-dependent current-DFT; 10.1 The adiabatic approximation and beyond; 10.2 The failure of nonadiabatic local approximations in TDDFT; 10.3 The formal framework of TDCDFT; 10.4 The VK functional; 10.5 Applications of TDCDFT in the linear-response regime 10.6 Memory effects: elasticity and dissipation11 The time-dependent optimized effective potential; 11.1 The static OEP approach for orbital functionals; 11.2 The TDOEP scheme; 11.3 TDOEP in the linear regime; 12 Extended systems; 12.1 Electronic structure and excitations of periodic solids; 12.2 Spectroscopy of density fluctuations: plasmons; 12.3 Optical absorption and excitons; 12.4 TDCDFT in periodic systems; 13 TDDFT and many-body theory; 13.1 Perturbation theory along the adiabatic connection; 13.2 Nonequilibrium Green's functions and the Keldysh action 13.3 xc kernels from many-body theory |
| Record Nr. | UNINA-9910818579003321 |
|
Ullrich Carsten
|
||
| Oxford, : Oxford University Press, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||