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Magnetoelectronic, Optical, and Thermoelectric Properties of Perovskite Materials [[electronic resource] /] / by Rachid Masrour
| Magnetoelectronic, Optical, and Thermoelectric Properties of Perovskite Materials [[electronic resource] /] / by Rachid Masrour |
| Autore | Masrour Rachid |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (128 pages) |
| Disciplina | 620.198 |
| Collana | SpringerBriefs in Materials |
| Soggetto topico |
Perovskite
Materials science - Data processing Materials - Analysis Density functionals Mathematical physics Computer simulation Perovskites Computational Materials Science Materials Characterization Technique Density Functional Theory Computational Physics and Simulations |
| ISBN | 3-031-48967-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Calculation methods: Monte Carlo Simulation and Ab Initio Calculations -- Magnetocaloric Effect, Electronic and Magnetic Properties in Manganite Perovskites -- Study of Magnetocaloric Effect, Electronic and Magnetic Properties of Ferrite Perovskites -- Magnetic and Magnetocaloric, Electronic, Magneto-optical, and Thermoelectric Properties of Perovskite Chromites -- Magnetic Properties and Magnetocaloric in Double Perovskite Oxides -- Magnetocaloric and Magnetic Properties of Bilayer Manganite -- Magnetocaloric Properties of Surface Effects in Perovskites Ferromagnetic Thin Films -- Effect of Magnetic Field on the Magnetocaloric and Magnetic Properties of Orthoferrites Perovskite. |
| Record Nr. | UNINA-9910767522103321 |
Masrour Rachid
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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A new-generation density functional : towards chemical accuracy for chemistry of main group elements / / Igor Ying Zhang, Xin Xu
| A new-generation density functional : towards chemical accuracy for chemistry of main group elements / / Igor Ying Zhang, Xin Xu |
| Autore | Zhang Igor Ying |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Heidelberg, Germany : , : Springer, , 2014 |
| Descrizione fisica | 1 online resource (ix, 110 pages) : illustrations (some color) |
| Disciplina | 531.14 |
| Collana | SpringerBriefs in Molecular Science |
| Soggetto topico | Density functionals |
| ISBN | 3-642-40421-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | An overview of modern density functional theory (DFT) -- A new generation of doubly hybrid density functionals (DHDFs) -- Benchmarking the performance of DHDFs for the main group chemistry -- XYG3 results for some selected applications -- Concluding remarks. |
| Record Nr. | UNINA-9910298461903321 |
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Zhang Igor Ying
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| Heidelberg, Germany : , : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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A primer in density functional theory / C. Fiolhais, F. Nogueira, M. Marques (eds.)
| A primer in density functional theory / C. Fiolhais, F. Nogueira, M. Marques (eds.) |
| Pubbl/distr/stampa | Berlin ; New York : Springer, c2003 |
| Descrizione fisica | xii, 256 p. : ill. ; 24 cm |
| Disciplina | 530.15 |
| Altri autori (Persone) |
Fiolhais, Carlosauthor
Nogueira, Fernandoauthor Marques, Miguel |
| Collana | Lecture notes in physics, 0075-8450 ; 620 |
| Soggetto topico |
Density functionals
Mathematical physics |
| ISBN | 9783540030836 |
| Classificazione |
LC QC20.7.D43
53.1.64 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991000645289707536 |
| Berlin ; New York : Springer, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
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Quantal density functional theory / Viraht Sahni
| Quantal density functional theory / Viraht Sahni |
| Autore | Sahni, Viraht |
| Pubbl/distr/stampa | Berlin ; New York : Springer, c2004 |
| Descrizione fisica | xiii, 256 p. : ill. ; 24 cm |
| Disciplina | 530.12 |
| Soggetto topico |
Density functionals
Quantum theory |
| ISBN | 9783540408840 |
| Classificazione | LC QC20.7.D43 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991003801719707536 |
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Sahni, Viraht
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| Berlin ; New York : Springer, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
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Quantum Monte-Carlo programming [[electronic resource]] : for atoms, molecules, clusters, and solids / / Wolfgang Schattke and Ricardo Diez Muino
| Quantum Monte-Carlo programming [[electronic resource]] : for atoms, molecules, clusters, and solids / / Wolfgang Schattke and Ricardo Diez Muino |
| Autore | Schattke Wolfgang |
| Pubbl/distr/stampa | Weinheim an der Bergstrasse, Germany, : Wiley-VCH, c2013 |
| Descrizione fisica | 1 online resource (xii, 279 p.) : ill., graphs |
| Disciplina | 620.1101518282 |
| Altri autori (Persone) | Diez MuinoRicardo |
| Soggetto topico |
Monte Carlo method
Materials science - Mathematics Density functionals |
| ISBN |
3-527-67574-4
3-527-67672-4 3-527-67532-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | ger |
| Record Nr. | UNINA-9910796088103321 |
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Schattke Wolfgang
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| Weinheim an der Bergstrasse, Germany, : Wiley-VCH, c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Quantum Monte-Carlo programming [[electronic resource]] : for atoms, molecules, clusters, and solids / / Wolfgang Schattke and Ricardo Diez Muino
| Quantum Monte-Carlo programming [[electronic resource]] : for atoms, molecules, clusters, and solids / / Wolfgang Schattke and Ricardo Diez Muino |
| Autore | Schattke Wolfgang |
| Pubbl/distr/stampa | Weinheim an der Bergstrasse, Germany, : Wiley-VCH, c2013 |
| Descrizione fisica | 1 online resource (xii, 279 p.) : ill., graphs |
| Disciplina | 620.1101518282 |
| Altri autori (Persone) | Diez MuinoRicardo |
| Soggetto topico |
Monte Carlo method
Materials science - Mathematics Density functionals |
| ISBN |
3-527-67574-4
3-527-67672-4 3-527-67532-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | ger |
| Record Nr. | UNINA-9910822457103321 |
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Schattke Wolfgang
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| Weinheim an der Bergstrasse, Germany, : Wiley-VCH, c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci
| Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (432 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) |
BaroneVincenzo
BenciniAlessandro <1951-> FantucciPiercarlo |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Quantum chemistry Electronic structure |
| Soggetto genere / forma | Electronic books. |
| ISBN | 981-277-816-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; Preface ; Theoretical Study of the Transition-Metal Silonyl Complexes M-SiO and M-(SiO)2: M = Cu Ag or Au ; 1 Introduction ; 2 Results and Discussion ; 3 Concluding Remarks ; References
Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References Theoretical Exploration of Single and Multi State Femtosecond Nuclear Dynamics of Small Metallic Clusters Using the DF Method 1 Introduction ; 2 Computational ; 3 Results and Discussion of Dynamics of Li+9 Cluster ; 4 Multi State Dynamics of Ag4- /Ag4/Ag4+ ; 5 Conclusion ; References Applications of Density Functional Theory in Solid State Chemistry 1 Introduction ; 2 Spin States in Bimetallic Clusters: Effects on Structure and Energetics ; 3 Electronic Structure Magnetic Ordering in BEDT-TTF Charge Transfer Salts ; 3.1 Isolated Molecules ; 3.2 Periodic Systems 4 Peroxy Species: Environmental and Electron Correlation Effects 4.1 Crystalline Ionic Peroxide Materials ; 4.2 Peroxy Species in Bulk Zeolites and Related Materials ; 5. Conclusion ; 6 Acknowledgements ; References A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory |
| Record Nr. | UNINA-9910458172603321 |
| Singapore ; ; River Edge, N.J., : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci
| Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (432 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) |
BaroneVincenzo
BenciniAlessandro <1951-> FantucciPiercarlo |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Quantum chemistry Electronic structure |
| ISBN | 981-277-816-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; Preface ; Theoretical Study of the Transition-Metal Silonyl Complexes M-SiO and M-(SiO)2: M = Cu Ag or Au ; 1 Introduction ; 2 Results and Discussion ; 3 Concluding Remarks ; References
Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References Theoretical Exploration of Single and Multi State Femtosecond Nuclear Dynamics of Small Metallic Clusters Using the DF Method 1 Introduction ; 2 Computational ; 3 Results and Discussion of Dynamics of Li+9 Cluster ; 4 Multi State Dynamics of Ag4- /Ag4/Ag4+ ; 5 Conclusion ; References Applications of Density Functional Theory in Solid State Chemistry 1 Introduction ; 2 Spin States in Bimetallic Clusters: Effects on Structure and Energetics ; 3 Electronic Structure Magnetic Ordering in BEDT-TTF Charge Transfer Salts ; 3.1 Isolated Molecules ; 3.2 Periodic Systems 4 Peroxy Species: Environmental and Electron Correlation Effects 4.1 Crystalline Ionic Peroxide Materials ; 4.2 Peroxy Species in Bulk Zeolites and Related Materials ; 5. Conclusion ; 6 Acknowledgements ; References A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory |
| Record Nr. | UNINA-9910784783603321 |
| Singapore ; ; River Edge, N.J., : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci
| Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (432 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) |
BaroneVincenzo
BenciniAlessandro <1951-> FantucciPiercarlo |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Quantum chemistry Electronic structure |
| ISBN | 981-277-816-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; Preface ; Theoretical Study of the Transition-Metal Silonyl Complexes M-SiO and M-(SiO)2: M = Cu Ag or Au ; 1 Introduction ; 2 Results and Discussion ; 3 Concluding Remarks ; References
Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References Theoretical Exploration of Single and Multi State Femtosecond Nuclear Dynamics of Small Metallic Clusters Using the DF Method 1 Introduction ; 2 Computational ; 3 Results and Discussion of Dynamics of Li+9 Cluster ; 4 Multi State Dynamics of Ag4- /Ag4/Ag4+ ; 5 Conclusion ; References Applications of Density Functional Theory in Solid State Chemistry 1 Introduction ; 2 Spin States in Bimetallic Clusters: Effects on Structure and Energetics ; 3 Electronic Structure Magnetic Ordering in BEDT-TTF Charge Transfer Salts ; 3.1 Isolated Molecules ; 3.2 Periodic Systems 4 Peroxy Species: Environmental and Electron Correlation Effects 4.1 Crystalline Ionic Peroxide Materials ; 4.2 Peroxy Species in Bulk Zeolites and Related Materials ; 5. Conclusion ; 6 Acknowledgements ; References A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory |
| Record Nr. | UNINA-9910815159703321 |
| Singapore ; ; River Edge, N.J., : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Recent progress in orbital-free density functional theory / / edited by Tomasz A. Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada
| Recent progress in orbital-free density functional theory / / edited by Tomasz A. Wesolowski, University of Geneva, Switzerland, Yan Alexander Wang, University of British Columbia, Canada |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific Pub., c2013 |
| Descrizione fisica | 1 online resource (xi, 451 pages) : illustrations |
| Disciplina | 541.28 |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Chemistry - Mathematics Atomic orbitals |
| ISBN | 981-4436-73-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Preface; Part 1: Density Functional for the Kinetic Energy and Its Applications in Orbital-Free DFT Simulations; 1. From the Hohenberg-Kohn Theory to the Kohn-Sham Equations Y. A. Wang & P. Xiang; 1.1. Introduction; 1.2. Routes to the Kohn-Sham equations; 1.3. A paradox and its resolution; 1.3.1. The Wang paradox; 1.3.2. The Wang-Parr resolution; 1.4. Direct inclusion of the constraints; 1.5. Functional derivative of the kinetic-energy density functional; 1.6. Conclusions; Acknowledgement; References
2. Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities F. A. Bulat & W. Yang2.1. Introduction; 2.2. Theory; 2.2.1. Direct optimization method for the Kohn-Sham kinetic energy functional Ts and the exact exchange-correlation potential vxc; 2.2.2. Exchange vx and correlation vc components of the exchange-correlation potential vxc; 2.3. Regularization of the WY functional; 2.4. Results and discussion; 2.4.1. Exchange-correlation vxc(r) potentials; 2.4.2. Kohn-Sham kinetic energy; 2.4.3. Exchange vx(r) and correlation vc(r) potentials; 2.5. Conclusions AcknowledgementsReferences; 3. The Single-Particle Kinetic Energy of Many-Fermion Systems: Transcending the Thomas-Fermi plus Von Weizs ̈acker Method G. G. N. Angilella & N. H. March; 3.1. Background and outline; 3.2. Fermions in surface regimes: nuclei and simple liquid metals; 3.2.1. The nucleon surface density; 3.2.2. Brief background on surface energies; 3.2.2.1. Nucleon surface energies; 3.2.2.2. Application to a liquid metal planar surface; 3.3. Variational principle for the TF plus von Weizsacker (TFvW) method; 3.4. Differential virial theorem and the Dirac density matrix 3.4.1. Relation of the exact DVT to the semiclassical Thomas-Fermi method3.5. Perturbative expansion of Dirac density matrix (r, r') in powers of the given one-body potential V (r); 3.5.1. Stoddart-March series for the kinetic energy density t(r) in three dimensions; 3.6. Complete DFT for harmonically confined Fermions in D dimensions, for an arbitrary number of closed shells; 3.6.1. Current experimental focus on many Fermions that are harmonically confined; 3.6.2. Differential equation for Fermion density 3.6.3. Kinetic energy density functional t[ ] for arbitrary number of Fermions moving independently in one-dimensional harmonic oscillator potential3.6.4. Summary of complete DFT for many closed shells of Fermions which are (isotropically) harmonically confined in D dimensions; 3.7. The Pauli potential in relation to the functional derivative of the single-particle kinetic energy density; 3.7.1. Relation to the differential virial theorem; 3.7.2. Example of harmonic confinement; 3.8. Non-local potential theory: V (r) V (r, r') 3.8.1. Fine-tuning of Hartree-Fock (HF) density for spherical atoms like neon |
| Record Nr. | UNINA-9910786969003321 |
| Singapore ; ; River Edge, N.J., : World Scientific Pub., c2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Soggetto topico
-
Density functionals
(38)
- Quantum chemistry (11)
- Mathematical physics (10)
- Electronic structure (8)
- Quantum theory (4)