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Ab initio Calculation Tutorial : For Materials Analysis, Informatics and Design / / by Ryo Maezono
| Ab initio Calculation Tutorial : For Materials Analysis, Informatics and Design / / by Ryo Maezono |
| Autore | Maezono Ryo |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (285 pages) |
| Disciplina | 780 |
| Soggetto topico |
Density functionals
Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Materials Chemistry Computer simulation Density Functional Theory Electronic Structure Calculations Computational Materials Science Computational Design Of Materials |
| ISBN | 9789819909193 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Preparing tutorial environments -- Sequence of computational procedure -- Determining computational conditions -- Points to understand in background theories. . |
| Record Nr. | UNINA-9910726296303321 |
Maezono Ryo
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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The augmented spherical wave method : a comprehensive treatment / / Volker Eyert
| The augmented spherical wave method : a comprehensive treatment / / Volker Eyert |
| Autore | Eyert Volker |
| Edizione | [2nd ed.] |
| Pubbl/distr/stampa | Berlin ; ; New York, : Springer, c2012 |
| Descrizione fisica | 1 online resource (XV, 379 p.) |
| Disciplina | 515/.53 |
| Collana | Lecture notes in physics |
| Soggetto topico |
Spherical harmonics
Electronic structure Density functionals Differential equations, Partial |
| ISBN | 3-642-25864-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- The Standard ASW Method -- Envelope Functions and Structure Constants -- The Plane-Wave Based Full-Potential ASW Method -- The Sperical-Wave Based Full-Potential ASW Method -- Details of the Standard ASW Method -- Details of the Envelope Functions -- Details of the Full-Potential ASW Methods -- Brillouin-Zone Integration -- Further Reading -- Index. |
| Record Nr. | UNINA-9910130584603321 |
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Eyert Volker
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| Berlin ; ; New York, : Springer, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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The augmented spherical wave method : a comprehensive treatment / / Volker Eyert
| The augmented spherical wave method : a comprehensive treatment / / Volker Eyert |
| Autore | Eyert Volker |
| Edizione | [1st ed. 2007.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer-Verlag, , [2007] |
| Descrizione fisica | 1 online resource (323 p.) |
| Disciplina | 515.2433 |
| Collana | Lecture Notes in Physics |
| Soggetto topico |
Spherical harmonics
Density functionals Electronic structure |
| ISBN |
1-280-94419-6
9786610944194 3-540-71007-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- The Standard ASW Method -- Envelope Functions and Structure Constants -- The Plane-Wave Based Full-Potential ASW Method -- Details of the Standard ASW Method -- Details of the Envelope Functions -- Details of the Plane-Wave Based Full-Potential ASW Method -- Brillouin Integration -- Index. |
| Record Nr. | UNINA-9910146560803321 |
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Eyert Volker
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||
| Berlin, Heidelberg : , : Springer-Verlag, , [2007] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The augmented spherical wave method : a comprehensive treatment / / Volker Eyert
| The augmented spherical wave method : a comprehensive treatment / / Volker Eyert |
| Autore | Eyert Volker |
| Edizione | [1st ed. 2007.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer-Verlag, , [2007] |
| Descrizione fisica | 1 online resource (323 p.) |
| Disciplina | 515.2433 |
| Collana | Lecture Notes in Physics |
| Soggetto topico |
Spherical harmonics
Density functionals Electronic structure |
| ISBN |
1-280-94419-6
9786610944194 3-540-71007-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- The Standard ASW Method -- Envelope Functions and Structure Constants -- The Plane-Wave Based Full-Potential ASW Method -- Details of the Standard ASW Method -- Details of the Envelope Functions -- Details of the Plane-Wave Based Full-Potential ASW Method -- Brillouin Integration -- Index. |
| Record Nr. | UNISA-996466697203316 |
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Eyert Volker
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| Berlin, Heidelberg : , : Springer-Verlag, , [2007] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
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Conceptual density functional theory . Volume 1 : towards a new chemical reactivity theory / / edited by Shubin Liu
| Conceptual density functional theory . Volume 1 : towards a new chemical reactivity theory / / edited by Shubin Liu |
| Pubbl/distr/stampa | Germany : , : WILEY-VCH GmbH, , [2022] |
| Descrizione fisica | 1 online resource (708 pages) |
| Disciplina | 541.39 |
| Soggetto topico |
Density functionals
Chemical reactions Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-527-82994-6
3-527-82992-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910566700803321 |
| Germany : , : WILEY-VCH GmbH, , [2022] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Conceptual density functional theory . volume 1 : towards a new chemical reactivity theory / / edited by Shubin Liu
| Conceptual density functional theory . volume 1 : towards a new chemical reactivity theory / / edited by Shubin Liu |
| Pubbl/distr/stampa | Germany : , : WILEY-VCH GmbH, , [2022] |
| Descrizione fisica | 1 online resource (708 pages) |
| Disciplina | 541.39 |
| Soggetto topico |
Density functionals
Chemical reactions Quantum chemistry |
| ISBN |
3-527-82994-6
3-527-82992-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830485103321 |
| Germany : , : WILEY-VCH GmbH, , [2022] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Density functional calculations : recent progresses of theory and application / / edited by Gang Yang
| Density functional calculations : recent progresses of theory and application / / edited by Gang Yang |
| Pubbl/distr/stampa | London, England : , : IntechOpen, , [2018] |
| Descrizione fisica | 1 online resource (x, 262 pages) : illustrations |
| Disciplina | 541.28 |
| Soggetto topico | Density functionals |
| ISBN |
1-83881-327-6
1-78923-133-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Density functional calculations |
| Record Nr. | UNINA-9910317820303321 |
| London, England : , : IntechOpen, , [2018] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 | ||
| ||
Density functional theory : recent advances, new perspectives and applications / / edited by Daniel Glossman-Mitnik
| Density functional theory : recent advances, new perspectives and applications / / edited by Daniel Glossman-Mitnik |
| Pubbl/distr/stampa | London, United Kingdom : , : IntechOpen, , [2022] |
| Descrizione fisica | 1 online resource (330 pages) : illustrations |
| Disciplina | 541.28 |
| Soggetto topico | Density functionals |
| ISBN | 1-83969-846-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Density Functional Theory |
| Record Nr. | UNINA-9910586646103321 |
| London, United Kingdom : , : IntechOpen, , [2022] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Soggetto topico
-
Density functionals
(42)
- Mathematical physics (12)
- Quantum chemistry (11)
- Electronic structure (10)
- Quantum theory (4)