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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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Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map / / by Takuro Tsutsumi
| Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map / / by Takuro Tsutsumi |
| Autore | Tsutsumi Takuro |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (123 pages) |
| Disciplina | 541.394 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Reaction mechanisms (Chemistry)
Chemistry, Physical and theoretical Quantum theory Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Reaction Mechanisms Theoretical Chemistry Excited States Electronic Structure Calculations |
| ISBN | 981-9973-21-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | General Introduction -- Analysis of On-the-fly Trajectory based on Reaction Route Network -- 3. Visualization of Unique Reaction Route Map by Dimensionality Reduction Method -- 4. Projection of Dynamical Reaction Route onto Reduced-dimensionality Reaction Space -- 5. Theoretical Study of Excited-state Branching Reaction Mechanisms of α-methyl-cis-stilbene -- 6. Visualization of Multi-state Potential Energy Landscape: A Case Study on Excited-state Branching Reaction of Stilbene -- 7. General Conclusion. . |
| Record Nr. | UNINA-9910760297503321 |
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Tsutsumi Takuro
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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An Algebraic Approach to the Many-Electron Problem / / by Jaroslav Zamastil, Tereza Uhlířová
| An Algebraic Approach to the Many-Electron Problem / / by Jaroslav Zamastil, Tereza Uhlířová |
| Autore | Zamastil Jaroslav |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (VIII, 71 p.) |
| Disciplina | 530.12 |
| Collana | SpringerBriefs in Physics |
| Soggetto topico |
Quantum theory
Quantum electrodynamics Mathematical physics Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Solid state physics Quantum Physics Quantum Electrodynamics, Relativistic and Many-body Calculations Mathematical Methods in Physics Electronic Structure Calculations Electronic Devices |
| ISBN | 3-031-87825-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1: Quantized electron field -- Chapter 2: Hartree-Fock approximation -- Chapter 3: Coupled cluster method -- Chapter 4: Further developments. |
| Record Nr. | UNINA-9911002548303321 |
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Zamastil Jaroslav
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Computational Simulation in Nanophotonics and Spectroscopy / / by Mengtao Sun, Xijiao Mu
| Computational Simulation in Nanophotonics and Spectroscopy / / by Mengtao Sun, Xijiao Mu |
| Autore | Sun Mengtao |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (130 pages) |
| Disciplina | 621.365 |
| Altri autori (Persone) | MuXijiao |
| Collana | Nanoscience and Nanotechnology |
| Soggetto topico |
Nanophotonics
Plasmonics Spectrum analysis Nanotechnology Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Nonlinear optics Optoelectronic devices Nanophotonics and Plasmonics Spectroscopy Computational Nanotechnology Electronic Structure Calculations Nonlinear Optics Optoelectronic Devices |
| ISBN |
9789819947324
9819947324 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1 Introduction -- Chapter 2 Theoretical basis of computational simulation -- Chapter 3 Calculation and analysis of electron transition spectra -- Chapter 4 Vibration spectrum calculation and analysis -- Chapter 5 Calculation of nonlinear optical properties -- Chapter 6 Calculation and analysis of molecular chiral spectra -- Chapter 7 First principles calculation of optical properties of solids -- Chapter 8. Application of electronic structure methods in optical calculation and analysis. |
| Record Nr. | UNINA-9910746970503321 |
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Sun Mengtao
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Density-Functional Theory for Electrons : Basic Theory and New Formalism / / by Hideaki Takahashi
| Density-Functional Theory for Electrons : Basic Theory and New Formalism / / by Hideaki Takahashi |
| Autore | Takahashi Hideaki |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (421 pages) |
| Disciplina | 541.28 |
| Collana | Chemistry and Materials Science Series |
| Soggetto topico |
Density functionals
Chemistry - Data processing Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Density Functional Theory Computational Chemistry Electronic Structure Calculations |
| ISBN | 981-9512-29-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Wave-function theory vs Density-functional theory -- Static Correlation -- Foundation of the Density-Functional Theory on the Energy Electron Density -- Functional Development for Static Correlation -- Functional Development for Kinetic Energy -- Summary and Perspective. |
| Record Nr. | UNINA-9911047721503321 |
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Takahashi Hideaki
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Electronic Band Structure Engineering and Ultrafast Dynamics of Dirac Semimetals / / by Changhua Bao
| Electronic Band Structure Engineering and Ultrafast Dynamics of Dirac Semimetals / / by Changhua Bao |
| Autore | Bao Changhua |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (91 pages) |
| Disciplina | 530.411 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Condensed matter
Semiconductors Optics Optical materials Photonics Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Condensed Matter Physics Light-Matter Interaction Optical Materials Ultrafast Photonics Electronic Structure Calculations |
| ISBN | 981-9953-25-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Experimental Techniques -- Development of Novel Trarpes With Tunable Probe Photon Energy for 3D Quantum Materials -- Chiral Symmetry Breaking in Kekulé-ordered Graphene -- Coexistence of Flat Band and Kekulé Order. |
| Record Nr. | UNINA-9910767510203321 |
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Bao Changhua
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Electronic Structure of Rare-Earth Nickelates from First-Principles / / by Harrison LaBollita
| Electronic Structure of Rare-Earth Nickelates from First-Principles / / by Harrison LaBollita |
| Autore | LaBollita Harrison |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (109 pages) |
| Disciplina | 620.112973 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Superconductivity
Superconductors Condensed matter Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Solid state physics Mathematical physics Computer simulation Structure of Condensed Matter Electronic Structure Calculations Electronic Devices Computational Physics and Simulations |
| ISBN | 3-031-71548-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1: Introduction -- Chapter 2: Ab-initio Approaches to Correlated Materials -- Chapter 3: Dft Trends In The Electronic Structure and Magnetic Properties of Reduced Ruddlesden-popper Nickelates -- Chapter 4: Comparing Layered Nickelate Superconductors Within Dft+Dmft -- Chapter 5: Many-body Trends of Reduced Ruddlesden-popper Nickelates -- Chapter 6: Conductivity of Infinite-layer Nickelate As A Probe of Spectator Bands -- Chapter 7: Summary and Outlook. |
| Record Nr. | UNINA-9910890170903321 |
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LaBollita Harrison
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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First-Principles and Machine Learning Study of Anharmonic Vibration and Dielectric Properties of Materials / / by Tomohito Amano
| First-Principles and Machine Learning Study of Anharmonic Vibration and Dielectric Properties of Materials / / by Tomohito Amano |
| Autore | Amano Tomohito |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (XVIII, 219 p. 52 illus., 45 illus. in color.) |
| Disciplina | 530.10285 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Mathematical physics
Computer simulation Machine learning Semiconductors Condensed matter Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Computational Physics and Simulations Machine Learning Condensed Matter Physics Condensed Matter Electronic Structure Calculations |
| ISBN | 981-9640-24-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1 Introduction -- Chapter 2 Density Functional Theory -- Chapter 3 Anharmonic Phonon Theory -- Chapter 4 Modern Theory and Machine Learning of Polarization -- Chapter 5 Dielectric Properties of Strongly Anharmonic TiO2 -- Chapter 6 Dielectric Properties of Liquid Alcohols and Its Polymers -- Chapter 7 Conclusion. |
| Record Nr. | UNINA-9911007485503321 |
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Amano Tomohito
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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New Horizons in Computational Chemistry Software / / edited by Michael Filatov, Cheol H. Choi, Massimo Olivucci
| New Horizons in Computational Chemistry Software / / edited by Michael Filatov, Cheol H. Choi, Massimo Olivucci |
| Edizione | [1st ed. 2022.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2022 |
| Descrizione fisica | 1 online resource (321 pages) |
| Disciplina | 542.85 |
| Collana | Topics in Current Chemistry Collections |
| Soggetto topico |
Chemistry - Data processing
Molecular dynamics Machine learning Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Computational Chemistry Molecular Dynamics Machine Learning Electronic Structure Calculations |
| ISBN | 3-031-07658-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Technological advances in remote collaborations -- MLatom 2: An Integrative Platform for Atomistic Machine Learning -- Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space -- NAST: Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes -- Evolution of the Automatic Rhodopsin Modeling (ARM) protocol -- Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package -- The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking -- Ensemble Density Functional Theory of Neutral and Charged Excitations. |
| Record Nr. | UNINA-9910735398403321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Reshaping of Dirac Cones in Topological Insulators and Graphene / / by Álvaro Díaz Fernández
| Reshaping of Dirac Cones in Topological Insulators and Graphene / / by Álvaro Díaz Fernández |
| Autore | Fernández Díaz Álvaro |
| Edizione | [1st ed. 2021.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2021 |
| Descrizione fisica | 1 online resource (XXVI, 183 p. 56 illus., 55 illus. in color.) |
| Disciplina | 530.41 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Condensed matter
Topological insulators Surfaces (Technology) Thin films Materials science - Data processing Electronic structure Quantum chemistry - Computer programs Quantum physics Condensed Matter Physics Topological Material Surfaces, Interfaces and Thin Film Electronic Structure Calculations Quantum Physics |
| ISBN | 3-030-61555-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Reshaping of Dirac Cones by Electric Fields -- Reshaping of Dirac Cones by Magnetic Fields -- Surface States in d-doped Topological Boundaries -- Floquet Engineering of Dirac Cones -- Appendix. . |
| Record Nr. | UNINA-9910483716403321 |
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Fernández Díaz Álvaro
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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