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8th Congress on Electronic Structure : Principles and Applications (ESPA 2012) : a conference selection from theoretical chemistry accounts / / Juan J. Novoa, Manuel F. Ruiz-Lopez, volume editors ; with contributions from Manuel Alcami [and eighty-four others]
| 8th Congress on Electronic Structure : Principles and Applications (ESPA 2012) : a conference selection from theoretical chemistry accounts / / Juan J. Novoa, Manuel F. Ruiz-Lopez, volume editors ; with contributions from Manuel Alcami [and eighty-four others] |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Heidelberg, Germany : , : Springer, , 2014 |
| Descrizione fisica | 1 online resource (vi, 230 pages) : illustrations (chiefly color) |
| Disciplina |
530.4
541.2 |
| Collana | Highlights in Theoretical Chemistry |
| Soggetto topico |
Electronic structure
Chemistry, Physical and theoretical |
| ISBN | 3-642-41272-6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | From the Contents: Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces -- First-principles study of structure and stability in Si–C–O-based materials -- A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein -- Preface to the ESPA-2012 special issue. |
| Record Nr. | UNINA-9910298533203321 |
| Heidelberg, Germany : , : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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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Advances in chemical physics [[electronic resource] ] . Volume 134 Reduced-density-matrix mechanics : with applications to many-electron atoms and molecules / / edited by David A. Mazziotti
| Advances in chemical physics [[electronic resource] ] . Volume 134 Reduced-density-matrix mechanics : with applications to many-electron atoms and molecules / / edited by David A. Mazziotti |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, c2007 |
| Descrizione fisica | 1 online resource (596 p.) |
| Disciplina |
541.3
541.305 541/.08 |
| Altri autori (Persone) | MazziottiDavid A |
| Collana | Advances in chemical physics |
| Soggetto topico |
Matrix mechanics
Electronic structure |
| ISBN |
1-280-82702-5
9786610827022 0-470-10660-3 0-470-10659-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
REDUCED-DENSITY-MATRIX MECHANICS: WITH APPLICATION TO MANY-ELECTRON ATOMS AND MOLECULES A SPECIAL VOLUME OF ADVANCES IN CHEMICAL PHYSICS VOLUME 134; CONTRIBUTORS TO VOLUME 134; PREFACE; INTRODUCTION; CONTENTS; Part I; CHAPTER 1 N-REPRESENTABILITY; CHAPTER 2 HISTORICAL INTRODUCTION; Part II; CHAPTER 3 VARIATIONAL TWO-ELECTRON REDUCED-DENSITY-MATRIX THEORY; CHAPTER 4 THE LOWER BOUND METHOD FOR DENSITY MATRICES AND SEMIDEFINITE PROGRAMMING; CHAPTER 5 THE T1 AND T2 REPRESENTABILITY CONDITIONS; CHAPTER 6 SEMIDEFINITE PROGRAMMING: FORMULATIONS AND PRIMAL-DUAL INTERIOR-POINT METHODS; Part III
CHAPTER 7 THEORY AND METHODOLOGY OF THE CONTRACTED SCHRÖDINGER EQUATIONCHAPTER 8 CONTRACTED SCHRÖDINGER EQUATION; CHAPTER 9 PURIFICATION OF CORRELATED REDUCED DENSITY MATRICES: REVIEW AND APPLICATIONS; CHAPTER 10 CUMULANTS, EXTENSIVITY, AND THE CONNECTED FORMULATION OF THE CONTRACTED SCHRÖDINGER EQUATION; CHAPTER 11 GENERALIZED NORMAL ORDERING, IRREDUCIBLE BRILLOUIN CONDITIONS, AND CONTRACTED SCHRÖDINGER EQUATIONS; CHAPTER 12 ANTI-HERMITIAN FORMULATION OF THE CONTRACTED SCHRÖDINGER THEORY; CHAPTER 13 CANONICAL TRANSFORMATION THEORY FOR DYNAMIC CORRELATIONS IN MULTIREFERENCE PROBLEMS; Part IV CHAPTER 14 NATURAL ORBITAL FUNCTIONAL THEORYCHAPTER 15 GEMINAL FUNCTIONAL THEORY; CHAPTER 16 LINEAR INEQUALITIES FOR DIAGONAL ELEMENTS OF DENSITY MATRICES; Part V; CHAPTER 17 PARAMETERIZATION OF THE 2-RDM; CHAPTER 18 ENTANGLEMENT, ELECTRON CORRELATION, AND DENSITY MATRICES; AUTHOR INDEX; SUBJECT INDEX |
| Record Nr. | UNINA-9910877619003321 |
| Hoboken, N.J., : Wiley, c2007 | ||
| 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 | ||
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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. | 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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Band structure of cubic hydrides / / Dimitrios A. Papaconstantopoulos
| Band structure of cubic hydrides / / Dimitrios A. Papaconstantopoulos |
| Autore | Papaconstantopoulos D. A. |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham, Switzerland : , : Springer, , [2023] |
| Descrizione fisica | 1 online resource (686 pages) |
| Disciplina | 546.7112 |
| Soggetto topico |
Electronic structure
Hydrides |
| ISBN |
9783031068782
9783031068775 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction (theory and computational details) -- Alkali metal mono-hydrides -- Alkaline earth metal mono-hydrides -- 3d Transition-metal mono-hydrides -- 4d Transition-metal mono-hydrides -- 5d Transition-metal mono-hydrides -- Free-electron-like metal mono-hydrides -- C-Si-Ge-Sn mono-hydrides -- Pnictogen mono-hydrides -- Chalcogen mono-hydrides -- Halogen mono-hydrides -- Noble gas mono-hydrides -- Lanthanide mono-hydrides -- Actinide mono-hydrides. |
| Record Nr. | UNINA-9910672448603321 |
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Papaconstantopoulos D. A.
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| Cham, Switzerland : , : Springer, , [2023] | ||
| 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 | 981-9947-32-4 |
| 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 of atoms and molecules / / Robert G. Parr and Weitao Yang
| Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang |
| Autore | Parr Robert G. <1921-> |
| Pubbl/distr/stampa | Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 |
| Descrizione fisica | 1 online resource (ix,333p. ) : ill |
| Disciplina | 530.4/1 |
| Collana | International Series of Monographs on Chemistry |
| Soggetto topico |
Electronic structure
Density functionals Quantum theory Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-19-756070-9
0-19-987872-2 9786610527700 0-19-535773-6 1-4294-0606-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental derivatives; 6. Thomas-Fermi and related models; 7. The Kohn-Sham method: Basic principles; 8. The Kohn-Sham method: Elaboration; 9. Extensions; 10. Aspects of atoms and molecules; 11. Miscellany; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theory |
| Record Nr. | UNINA-9910451004703321 |
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Parr Robert G. <1921->
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| Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang
| Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang |
| Autore | Parr Robert G. <1921-> |
| Pubbl/distr/stampa | Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 |
| Descrizione fisica | 1 online resource (ix,333p. ) : ill |
| Disciplina | 530.4/1 |
| Collana | International Series of Monographs on Chemistry |
| Soggetto topico |
Electronic structure
Density functionals Quantum theory Quantum chemistry |
| ISBN |
0-19-756070-9
0-19-987872-2 9786610527700 0-19-535773-6 1-4294-0606-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental derivatives; 6. Thomas-Fermi and related models; 7. The Kohn-Sham method: Basic principles; 8. The Kohn-Sham method: Elaboration; 9. Extensions; 10. Aspects of atoms and molecules; 11. Miscellany; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theory |
| Record Nr. | UNINA-9910785086803321 |
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Parr Robert G. <1921->
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| Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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