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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 : a practical introduction / / David S. Sholl and Jan Steckel
| Density functional theory : a practical introduction / / David S. Sholl and Jan Steckel |
| Autore | Sholl David S |
| Edizione | [1st ed.] |
| 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 | ||
| ||
Quantum control of molecular processes [[electronic resource] /] / Moshe Shapiro, Paul Brumer
| Quantum control of molecular processes [[electronic resource] /] / Moshe Shapiro, Paul Brumer |
| Autore | Shapiro Moshe |
| Edizione | [2nd, rev. and enl. ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2012 |
| Descrizione fisica | 1 online resource (1078 p.) |
| Disciplina |
535.2
535/.2 |
| Altri autori (Persone) |
BrumerPaul
ShapiroMoshe |
| Soggetto topico |
Quantum optics
Coherence (Optics) Molecular dynamics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-527-63972-1
3-527-63970-5 3-527-63971-3 |
| Classificazione |
530
5307 UH 5680 VE 5650 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Half Title page; Related Titles; Title page; Copyright page; Dedication; Preface to the Second Edition; Preface to the First Edition; Chapter 1: Preliminaries of the Interaction of Light with Matter; Chapter 2: Weak-Field Photodissociation; 2.1 Photoexcitation of a Molecule with a Pulse of Light; 2.2 State Preparation During the Pulse; 2.3 Photodissociation; 2.A Appendix: Molecular State Lifetime in Photodissociation; Chapter 3: Weak-Field Coherent Control; 3.1 Traditional Excitation; 3.2 Photodissociation from a Superposition State; 3.3 The Principle of Coherent Control
3.4 Interference between3.5 Polarization Control of Differential Cross Sections; 3.6 Pump-Dump Control: Few Level Excitation; 3.A Appendix: Mode-Selective Chemistry; Chapter 4: Control of Intramolecular Dynamics; 4.1 Intramolecular Dynamics; Chapter 5: Optimal Control Theory; 5.1 Pump-Dump Excitation with Many Levels: the Tannor-Rice Scheme; 5.2 Optimal Control Theory; Chapter 6: Decoherence and Its Effects on Control; 6.1 Decoherence; 6.2 Sample Computational Results on Decoherence; 6.3 Environmental Effects on Control: Some Theorems; 6.4 Decoherence and Control 6.5 Countering Partially Coherent Laser Effects in Pump-Dump Control6.6 Countering CW Laser Jitter; Chapter 7: Case Studies in Coherent Control; 7.1 Two-Photon vs. Two-Photon Control; 7.2 Control over the Refractive Index; 7.3 The Molecular Phase in the Presence of Resonances; 7.4 Control of Chaotic Dynamics; Chapter 8: Coherent Control of Bimolecular Processes; 8.1 Fixed Energy Scattering: Entangled Initial States; 8.2 Time Domain: Fast Timed Collisions; Chapter 9: The Interaction of Light with Matter: a Closer Look; 9.1 Classical Electrodynamics of a Pulse of Light 9.2 The Dynamics of Quantized Particles and Classical Light FieldsChapter 10: Coherent Control with Quantum Light; 10.1 The Quantization of the Electromagnetic Field; 10.2 Quantum Light and Quantum Interference; 10.3 Quantum Field Control of Entanglement; 10.4 Control of Entanglement in Quantum Field Chiral Separation; Chapter 11: Coherent Control beyond the Weak-Field Regime: Bound States and Resonances; 11.1 Adiabatic Population Transfer; 11.2 An Analytic Solution of the Nondegenerate Quantum Control Problem; 11.3 The Degenerate Quantum Control Problem 11.4 Adiabatic Encoding and Decoding of Quantum Information11.5 Multistate Piecewise Adiabatic Passage; 11.6 Electromagnetically Induced Transparency; Chapter 12: Photodissociation Beyond the Weak-Field Regime; 12.1 One-Photon Dissociation with Laser Pulses; 12.2 Computational Examples; Chapter 13: Coherent Control Beyond the Weak-Field Regime: the Continuum; 13.1 Control over Population Transfer to the Continuum by Two-Photon Processes; 13.2 Pulsed Incoherent Interference Control; 13.3 Resonantly Enhanced Photoassociation; 13.4 Laser Catalysis Chapter 14: Coherent Control of the Synthesis and Purification of Chiral Molecules |
| Record Nr. | UNINA-9910141336903321 |
|
Shapiro Moshe
|
||
| Weinheim, : Wiley-VCH, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum control of molecular processes [[electronic resource] /] / Moshe Shapiro, Paul Brumer
| Quantum control of molecular processes [[electronic resource] /] / Moshe Shapiro, Paul Brumer |
| Autore | Shapiro Moshe |
| Edizione | [2nd, rev. and enl. ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2012 |
| Descrizione fisica | 1 online resource (1078 p.) |
| Disciplina |
535.2
535/.2 |
| Altri autori (Persone) |
BrumerPaul
ShapiroMoshe |
| Soggetto topico |
Quantum optics
Coherence (Optics) Molecular dynamics |
| ISBN |
3-527-63972-1
3-527-63970-5 3-527-63971-3 |
| Classificazione |
530
5307 UH 5680 VE 5650 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Half Title page; Related Titles; Title page; Copyright page; Dedication; Preface to the Second Edition; Preface to the First Edition; Chapter 1: Preliminaries of the Interaction of Light with Matter; Chapter 2: Weak-Field Photodissociation; 2.1 Photoexcitation of a Molecule with a Pulse of Light; 2.2 State Preparation During the Pulse; 2.3 Photodissociation; 2.A Appendix: Molecular State Lifetime in Photodissociation; Chapter 3: Weak-Field Coherent Control; 3.1 Traditional Excitation; 3.2 Photodissociation from a Superposition State; 3.3 The Principle of Coherent Control
3.4 Interference between3.5 Polarization Control of Differential Cross Sections; 3.6 Pump-Dump Control: Few Level Excitation; 3.A Appendix: Mode-Selective Chemistry; Chapter 4: Control of Intramolecular Dynamics; 4.1 Intramolecular Dynamics; Chapter 5: Optimal Control Theory; 5.1 Pump-Dump Excitation with Many Levels: the Tannor-Rice Scheme; 5.2 Optimal Control Theory; Chapter 6: Decoherence and Its Effects on Control; 6.1 Decoherence; 6.2 Sample Computational Results on Decoherence; 6.3 Environmental Effects on Control: Some Theorems; 6.4 Decoherence and Control 6.5 Countering Partially Coherent Laser Effects in Pump-Dump Control6.6 Countering CW Laser Jitter; Chapter 7: Case Studies in Coherent Control; 7.1 Two-Photon vs. Two-Photon Control; 7.2 Control over the Refractive Index; 7.3 The Molecular Phase in the Presence of Resonances; 7.4 Control of Chaotic Dynamics; Chapter 8: Coherent Control of Bimolecular Processes; 8.1 Fixed Energy Scattering: Entangled Initial States; 8.2 Time Domain: Fast Timed Collisions; Chapter 9: The Interaction of Light with Matter: a Closer Look; 9.1 Classical Electrodynamics of a Pulse of Light 9.2 The Dynamics of Quantized Particles and Classical Light FieldsChapter 10: Coherent Control with Quantum Light; 10.1 The Quantization of the Electromagnetic Field; 10.2 Quantum Light and Quantum Interference; 10.3 Quantum Field Control of Entanglement; 10.4 Control of Entanglement in Quantum Field Chiral Separation; Chapter 11: Coherent Control beyond the Weak-Field Regime: Bound States and Resonances; 11.1 Adiabatic Population Transfer; 11.2 An Analytic Solution of the Nondegenerate Quantum Control Problem; 11.3 The Degenerate Quantum Control Problem 11.4 Adiabatic Encoding and Decoding of Quantum Information11.5 Multistate Piecewise Adiabatic Passage; 11.6 Electromagnetically Induced Transparency; Chapter 12: Photodissociation Beyond the Weak-Field Regime; 12.1 One-Photon Dissociation with Laser Pulses; 12.2 Computational Examples; Chapter 13: Coherent Control Beyond the Weak-Field Regime: the Continuum; 13.1 Control over Population Transfer to the Continuum by Two-Photon Processes; 13.2 Pulsed Incoherent Interference Control; 13.3 Resonantly Enhanced Photoassociation; 13.4 Laser Catalysis Chapter 14: Coherent Control of the Synthesis and Purification of Chiral Molecules |
| Record Nr. | UNINA-9910830996703321 |
|
Shapiro Moshe
|
||
| Weinheim, : Wiley-VCH, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum control of molecular processes / / Moshe Shapiro, Paul Brumer
| Quantum control of molecular processes / / Moshe Shapiro, Paul Brumer |
| Autore | Shapiro Moshe |
| Edizione | [2nd, rev. and enl. ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2012 |
| Descrizione fisica | 1 online resource (1078 p.) |
| Disciplina | 535/.15 |
| Altri autori (Persone) |
BrumerPaul
ShapiroMoshe |
| Soggetto topico |
Quantum optics
Coherence (Optics) Molecular dynamics |
| ISBN |
9783527639724
3527639721 9783527639700 3527639705 9783527639717 3527639713 |
| Classificazione |
530
5307 UH 5680 VE 5650 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Half Title page; Related Titles; Title page; Copyright page; Dedication; Preface to the Second Edition; Preface to the First Edition; Chapter 1: Preliminaries of the Interaction of Light with Matter; Chapter 2: Weak-Field Photodissociation; 2.1 Photoexcitation of a Molecule with a Pulse of Light; 2.2 State Preparation During the Pulse; 2.3 Photodissociation; 2.A Appendix: Molecular State Lifetime in Photodissociation; Chapter 3: Weak-Field Coherent Control; 3.1 Traditional Excitation; 3.2 Photodissociation from a Superposition State; 3.3 The Principle of Coherent Control
3.4 Interference between3.5 Polarization Control of Differential Cross Sections; 3.6 Pump-Dump Control: Few Level Excitation; 3.A Appendix: Mode-Selective Chemistry; Chapter 4: Control of Intramolecular Dynamics; 4.1 Intramolecular Dynamics; Chapter 5: Optimal Control Theory; 5.1 Pump-Dump Excitation with Many Levels: the Tannor-Rice Scheme; 5.2 Optimal Control Theory; Chapter 6: Decoherence and Its Effects on Control; 6.1 Decoherence; 6.2 Sample Computational Results on Decoherence; 6.3 Environmental Effects on Control: Some Theorems; 6.4 Decoherence and Control 6.5 Countering Partially Coherent Laser Effects in Pump-Dump Control6.6 Countering CW Laser Jitter; Chapter 7: Case Studies in Coherent Control; 7.1 Two-Photon vs. Two-Photon Control; 7.2 Control over the Refractive Index; 7.3 The Molecular Phase in the Presence of Resonances; 7.4 Control of Chaotic Dynamics; Chapter 8: Coherent Control of Bimolecular Processes; 8.1 Fixed Energy Scattering: Entangled Initial States; 8.2 Time Domain: Fast Timed Collisions; Chapter 9: The Interaction of Light with Matter: a Closer Look; 9.1 Classical Electrodynamics of a Pulse of Light 9.2 The Dynamics of Quantized Particles and Classical Light FieldsChapter 10: Coherent Control with Quantum Light; 10.1 The Quantization of the Electromagnetic Field; 10.2 Quantum Light and Quantum Interference; 10.3 Quantum Field Control of Entanglement; 10.4 Control of Entanglement in Quantum Field Chiral Separation; Chapter 11: Coherent Control beyond the Weak-Field Regime: Bound States and Resonances; 11.1 Adiabatic Population Transfer; 11.2 An Analytic Solution of the Nondegenerate Quantum Control Problem; 11.3 The Degenerate Quantum Control Problem 11.4 Adiabatic Encoding and Decoding of Quantum Information11.5 Multistate Piecewise Adiabatic Passage; 11.6 Electromagnetically Induced Transparency; Chapter 12: Photodissociation Beyond the Weak-Field Regime; 12.1 One-Photon Dissociation with Laser Pulses; 12.2 Computational Examples; Chapter 13: Coherent Control Beyond the Weak-Field Regime: the Continuum; 13.1 Control over Population Transfer to the Continuum by Two-Photon Processes; 13.2 Pulsed Incoherent Interference Control; 13.3 Resonantly Enhanced Photoassociation; 13.4 Laser Catalysis Chapter 14: Coherent Control of the Synthesis and Purification of Chiral Molecules |
| Record Nr. | UNINA-9911020247703321 |
|
Shapiro Moshe
|
||
| Weinheim, : Wiley-VCH, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||