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Ab initio Quantum Monte Carlo Tutorial : Going beyond DFT / / by Ryo Maezono
| Ab initio Quantum Monte Carlo Tutorial : Going beyond DFT / / by Ryo Maezono |
| Autore | Maezono Ryo |
| Edizione | [1st ed. 2026.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2026 |
| Descrizione fisica | 1 online resource (486 pages) |
| Disciplina | 620.100285 |
| Collana | Chemistry and Materials Science Series |
| Soggetto topico |
Materials science - Data processing
Chemistry - Data processing Quantum chemistry Materials Chemistry Computer simulation Computational Materials Science Computational Chemistry Quantum Chemistry Computational Design Of Materials |
| ISBN | 981-9541-34-4 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Introduction -- 2. Running a calculation first -- 3. Diffusion Monte Carlo method -- 4. Variational optimization of many-body wavefunctions -- 5. Generating trial nodes with a DFT package -- 6. Review of procedures and molecular system calculations -- 7. Theory of diffusion Monte Carlo method -- 8. Further topics on underlying theory -- 9. Practical topics -- 10. Essence of many-body electronic correlation theory -- 11. Appendix A: Terminal Setting (For Macintosh) -- 12. Appendix B: Terminal Environment Setup (Windows Version) -- 13. Appendix C: Derivation of the diffusion equation from random walk -- 14. Appendix D: Supplementary remarks on mathematical topics -- 15. Appendix E: Supplementary notes on electronic structure theory.-16. Appendix F: Notes on density functional theory -- 17. Appendix G: Tools used in many-body perturbation theory -- 18. Appendix H: Overview of many-body perturbation theory.-Index. |
| Record Nr. | UNINA-9911061733803321 |
Maezono Ryo
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2026 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) / / edited by Ireneusz Grabowski, Karolina Słowik, Jean Maruani, Erkki J. Brändas
| Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) / / edited by Ireneusz Grabowski, Karolina Słowik, Jean Maruani, Erkki J. Brändas |
| Autore | Grabowski Ireneusz |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (300 pages) |
| Disciplina | 530.12 |
| Altri autori (Persone) |
SłowikKarolina
MaruaniJean BrändasErkki J |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Chemistry - Data processing Quantum chemistry Atoms Molecules Molecular dynamics Theoretical Chemistry Computational Chemistry Quantum Chemistry Atomic, Molecular and Chemical Physics Molecular Dynamics |
| ISBN | 3-031-52078-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part I. General Theory -- Landauer’s Principle and Thermodynamics -- On the Majorana Solution to the Thomas-Fermi Equation -- Spherically Averaged Densities as Basic DFT Variables -- Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors -- Part II. Atomic Systems -- Erfonium: A Hooke Atom with Soft Interaction Potential -- Spectroscopy of Radiative Decay Processes in Atomic Systems in a Black-body Radiation Field -- Relativistic Many-Body Perturbation Theory Approach to Computing Spectra of Complex Atomic Systems: Spectral Data for Ne-like Ions -- Relativistic Quantum Chemistry and Spectroscopy of Pionic Atomic Systems: Hyperfine Structure -- Part III. Molecular Systems -- Low-Cost Generation of Optimal Molecular Orbitals for Multi-Reference CI Expansion: Natural Orbitals versus Rényi Entropy-Minimized Orbitals Provided by the Density-Matrix Renormalization Group -- Formally Exact Many-Body Perturbation Theory with Optimized Zeroth Approximation in Calculations of Spectral Parameters of Diatomic Molecules -- Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations -- Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation using Density Functional Theory -- Theoretical Investigation of Cl2, ClO and Cl2O Molecules -- Part IV. Biochemistry and Biophysics -- An Improved Fragmentation Modeling Aminoacids Under Ionizing Radiation. I. Threonine -- Computational Investigation of the Influence of the Acyl Group on the Reducing Abilities of Acylphloroglucinols -- Integrated in-Silico Drug Modeling for Viral Proteins. |
| Record Nr. | UNINA-9910865272903321 |
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Grabowski Ireneusz
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Coal Spontaneous Combustion Theory with Chain Self-promoted Oxidizing Induced by Active Group / / by Jun Deng, Yaqing Li, Saeid Zeinali Heris, Chi-Min Shu
| Coal Spontaneous Combustion Theory with Chain Self-promoted Oxidizing Induced by Active Group / / by Jun Deng, Yaqing Li, Saeid Zeinali Heris, Chi-Min Shu |
| Autore | Deng Jun |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (196 pages) |
| Disciplina | 621.312132 |
| Altri autori (Persone) |
LiYaqing
HerisSaeid Zeinali ShuChi-Min |
| Soggetto topico |
Cogeneration of electric power and heat
Fossil fuels Quantum chemistry Mineralogy Fossil Fuel Quantum Chemistry |
| ISBN | 981-9653-62-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Introduction -- 2. Characterization of coal molecules and their surface structures -- 3. Modelling of coal auto-ignition reactive groups and their weak interactions with extractants -- 4. Ultrasonic extraction of coal reactive groups and microstructure evolution pattern -- 5. Oxidation characteristics of spontaneous combustion active groups before and after coal extraction. |
| Record Nr. | UNINA-9911011646803321 |
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Deng Jun
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Computational Methods for the Analysis of Non-Covalent Interactions / / edited by Carlos Martín-Fernández, Stuart A. Macgregor
| Computational Methods for the Analysis of Non-Covalent Interactions / / edited by Carlos Martín-Fernández, Stuart A. Macgregor |
| Autore | Martín-Fernández Carlos |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (446 pages) |
| Disciplina | 542.85 |
| Altri autori (Persone) | MacgregorStuart A |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry - Data processing
Quantum chemistry Coordination compounds Organometallic chemistry Chemistry, Inorganic Bioinorganic chemistry Computational Chemistry Quantum Chemistry Coordination Chemistry Organometallic Chemistry Main-Group Chemistry Bioinorganic Chemistry |
| ISBN | 9783032015433 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Interpreting Non Covalent Bonds with the Block Localized Wave Function (BLW) Method -- Local Energy Decomposition of Coupled Cluster Energies Principles and Applications -- Electron Density based Energy Decomposition Analysis from QM to QM/MM calculations -- GKS EDA method for intermolecular interactions in complex systems -- SAPT and many body dispersion: Intermolecular interactions at cubic scaling cost -- Survey of contemporary applications of Quantum Chemical Topology -- The Interpenetration Index and its applications in chemistry -- Exhibiting noncovalent interactions in dynamic environments using aIGM method. |
| Record Nr. | UNINA-9911035051403321 |
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Martín-Fernández Carlos
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Crossroad of Maxwell Demon / / edited by Xavier Bouju, Christian Joachim
| Crossroad of Maxwell Demon / / edited by Xavier Bouju, Christian Joachim |
| Autore | Bouju Xavier |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (200 pages) |
| Disciplina | 620.5 |
| Altri autori (Persone) | JoachimC |
| Collana | Advances in Atom and Single Molecule Machines |
| Soggetto topico |
Nanoelectromechanical systems
Nanotechnology Quantum chemistry Self-assembly (Chemistry) Nanoscale Devices Nanoscale Design, Synthesis and Processing Quantum Chemistry Molecular Self-assembly |
| ISBN | 9783031579042 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Information Flows in Nanomachines -- The Role of Initial Coherence in the Phase-space Entropy Production Rate -- How Small can Maxwell’s Demon be? Lessons from Autonomous Electronic Feedback Models -- Many-body Thermal States on a Quantum Computer: A Variational Approach -- Implementing a Quantum Information Engine Using Spintronics -- Virtual Potential Created by a Feedback Loop: Taming the Feedback Demon to Explore Stochastic Thermodynamics of Underdamped Systems -- Symmetry, Chirality and Unidirectional Motion -- Asymmetric Energy Barriers in Unidirectional Molecule-rotors -- Driving a Single Chemisorbed Molecule-rotor by Thermal Energy and Tunneling Electrons. |
| Record Nr. | UNINA-9910874682203321 |
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Bouju Xavier
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Density Functional Theory : Modeling, Mathematical Analysis, Computational Methods, and Applications / / edited by Eric Cancès, Gero Friesecke
| Density Functional Theory : Modeling, Mathematical Analysis, Computational Methods, and Applications / / edited by Eric Cancès, Gero Friesecke |
| Autore | Cancès Eric |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (595 pages) |
| Disciplina |
510
541.28 |
| Altri autori (Persone) | FrieseckeGero |
| Collana | Mathematics and Molecular Modeling |
| Soggetto topico |
Mathematics
Condensed matter Atoms Molecules Quantum chemistry Electronics - Materials Materials science - Data processing Condensed Matter Physics Atomic, Molecular and Chemical Physics Quantum Chemistry Electronic Materials Computational Materials Science |
| ISBN |
9783031223402
3031223403 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1. Review of approximations for the exchange-correlation energy in density-functional theory -- Chapter 2. On connecting density functional approximations to theory -- Chapter 3. Universal functionals in density functional theory -- Chapter 4. The strong-interaction limit of density functional theory -- Chapter 5. Moreau–Yosida regularization in DFT -- Chapter 6. Thermodynamic limits of electronic systems -- Chapter 7. Numerical methods for Kohn–Sham models: discretization, algorithms, and error analysis -- Chapter 8. Recent progress in evaluating the Kohn–Sham map -- Chapter 9. Augmented plane wave methods for full-potential calculations -- Chapter 10. Finite Element Methods for Density Functional Theory -- Chapter 11. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations -- Chapter 12. Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids -- Glossary -- Notation. |
| Record Nr. | UNINA-9910735774803321 |
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Cancès Eric
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Equilibrium Structure of Free Molecules : Theory, Experiment, and Data Analysis / / by Natalja Vogt, Jean Demaison
| Equilibrium Structure of Free Molecules : Theory, Experiment, and Data Analysis / / by Natalja Vogt, Jean Demaison |
| Autore | Vogt N (Natalja) |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (482 pages) |
| Disciplina | 541.22 |
| Altri autori (Persone) | DemaisonJ (Jean) |
| Collana | Lecture Notes in Chemistry |
| Soggetto topico |
Quantum chemistry
Atomic structure Molecular structure Molecular spectroscopy Electrons - Diffraction Instrumental analysis Spectrum analysis Quantum Chemistry Atomic and Molecular Structure and Properties Molecular Spectroscopy Diffraction Spectroscopy |
| ISBN |
9783031360459
3031360451 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Quantum Chemical Methods -- Rovibrational Spectroscopy and Structure of Diatomic Molecules -- Rotational Constants of a Polyatomic Molecule -- Equilibrium Structures of Semirigid Molecules from the Rotational Constants -- Structure of Nonrigid Molecules by Spectroscopic Methods -- Equilibrium Molecular Structure as Determined by Gas-phase Electron Diffraction -- Other Methods, Mainly for the X–H bond (X = C, N, O) -- Database with Equilibrium Structures of Free Molecules. |
| Record Nr. | UNINA-9910770270803321 |
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Vogt N (Natalja)
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Green Carbon Quantum Dots : Environmental Applications / / edited by Vijay Kumar, Pardeep Singh, Devendra Kumar Singh
| Green Carbon Quantum Dots : Environmental Applications / / edited by Vijay Kumar, Pardeep Singh, Devendra Kumar Singh |
| Autore | Kumar Vijay |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (388 pages) |
| Disciplina |
530.41
620.115 |
| Altri autori (Persone) |
SinghPardeep
SinghDevendra Kumar |
| Collana | Engineering Materials |
| Soggetto topico |
Nanoscience
Quantum dots Quantum chemistry Pollution Physics Nanophysics Quantum Dots Quantum Chemistry Applied and Technical Physics |
| ISBN |
9789819762033
9819762030 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | An Introduction to Carbon Quantum Dots -- Green synthesis of carbon quantum dots through various strategies -- Various properties of green synthesized carbon quantum dots -- Optical and Biomedical Features of Green Carbon Quantum Dots -- Sensing activity of green synthesized Carbon Quantum Dots for detecting Heavy Metal Ions -- Peroxidase-like activity of Green Synthesized Carbon Quantum dots -- Sensing activity of Green Synthesized Carbon Quantum dots for the Detection of Heavy Metal ions -- Degradation of Organic Pollutants Present in Water Using Green Synthesized Carbon Quantum Dots -- Sensing Activity of Green Carbon Quantum Dots and Environmental Monitoring -- Application of carbon quantum dots in the food industry -- Green carbon quantum dots for efficient sensing of heavy metal ions -- Sensing activity of green synthesized carbon quantum dots for detecting heavy metal ions -- Carbon Quantum Dots for Smart Electronic Devices. |
| Record Nr. | UNINA-9910911294503321 |
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Kumar Vijay
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Luminescent Materials : A Quantum Chemical Approach for Computer-Aided Discovery and Design / / by Zoila Barandiarán, Jonas Joos, Luis Seijo
| Luminescent Materials : A Quantum Chemical Approach for Computer-Aided Discovery and Design / / by Zoila Barandiarán, Jonas Joos, Luis Seijo |
| Autore | Barandiarán Zoila |
| Edizione | [1st ed. 2022.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2022 |
| Descrizione fisica | 1 online resource (381 pages) |
| Disciplina | 620.11295 |
| Collana | Springer Series in Materials Science |
| Soggetto topico |
Optical materials
Optoelectronic devices Quantum chemistry Computer simulation Chemistry, Physical and theoretical Optical Materials Optoelectronic Devices Quantum Chemistry Computer Modelling Theoretical Chemistry |
| ISBN | 3-030-94984-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Ab initio multiconfigurational embedded cluster methods for luminescent materials.-Tutorial: Performing ab initio calculations on complex manifolds of excited states of lanthanides in solids -- Excited state manifolds of luminescent materials -- Fundamental studies on luminescence -- Many-electron state energy diagrams of activators in hosts -- Prospect: Towards computational design of luminescent materials. |
| Record Nr. | UNINA-9910568261603321 |
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Barandiarán Zoila
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Next Generation Quantum Theory of Atoms in Molecules : From Stereochemistry to Photochemistry and Molecular Devices / / by Samantha Jenkins, Steven Robert Kirk
| Next Generation Quantum Theory of Atoms in Molecules : From Stereochemistry to Photochemistry and Molecular Devices / / by Samantha Jenkins, Steven Robert Kirk |
| Autore | Jenkins Samantha |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (237 pages) |
| Disciplina | 050 |
| Collana | Lecture Notes in Chemistry |
| Soggetto topico |
Quantum chemistry
Chemistry, Physical and theoretical Chemistry - Data processing Chemical structure Photochemistry Quantum Chemistry Theoretical Chemistry Computational Chemistry Structure And Bonding |
| ISBN | 981-9903-29-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction to Computational Quantum Chemistry -- Exploring the Topological Origins of QTAIM -- Bridging Scalar QTAIM and Vector-Based Next Generation QTAIM -- The NG-QTAIM Interpretation of the Chemical Bond. |
| Record Nr. | UNINA-9910734857503321 |
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Jenkins Samantha
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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