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Fundamentals of time-dependent density functional theory / Miguel A.L. Marques
Titre : Fundamentals of time-dependent density functional theory Type de document : texte imprimé Auteurs : Miguel A.L. Marques, Éditeur scientifique ; Neepa T. Maitra, Éditeur scientifique ; Fernando M.S. Nogueira, Éditeur scientifique ; Eberhard K.U. Gross, Éditeur scientifique ; Angel Rubio, Éditeur scientifique Editeur : Berlin, Heidelberg : Springer Année de publication : 2012 Collection : Lecture Notes in Physics, ISSN 0075-8450 num. 837 Importance : xxxii, 559 p. Présentation : ill. ISBN/ISSN/EAN : 978-3-642-23517-7 Langues : Anglais (eng) Catégories : Chimie théorique Tags : DENSITY FUNCTIONAL TDDFT TIME-DEPENDENT DENSITY FUNCTIONAL THEORY Index. décimale : B-H Résumé : "There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way.
First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids."Cote : B-H069 (SdS) Num_Inv : 3204 Fundamentals of time-dependent density functional theory [texte imprimé] / Miguel A.L. Marques, Éditeur scientifique ; Neepa T. Maitra, Éditeur scientifique ; Fernando M.S. Nogueira, Éditeur scientifique ; Eberhard K.U. Gross, Éditeur scientifique ; Angel Rubio, Éditeur scientifique . - Berlin, Heidelberg : Springer, 2012 . - xxxii, 559 p. : ill.. - (Lecture Notes in Physics, ISSN 0075-8450; 837) .
ISBN : 978-3-642-23517-7
Langues : Anglais (eng)
Catégories : Chimie théorique Tags : DENSITY FUNCTIONAL TDDFT TIME-DEPENDENT DENSITY FUNCTIONAL THEORY Index. décimale : B-H Résumé : "There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way.
First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids."Cote : B-H069 (SdS) Num_Inv : 3204 Exemplaires(1)
Code-barres Cote Support Localisation Section Disponibilité 3204 B-H069 Texte imprimé Bibliothèque Livre Disponible Time-dependent density-functional theory / Carsten Ullrich
Titre : Time-dependent density-functional theory : concepts and applications Type de document : texte imprimé Auteurs : Carsten Ullrich Editeur : Oxford : Oxford University Press Année de publication : 2012 Importance : xiv, 526 p. Présentation : ill. Format : 26 cm ISBN/ISSN/EAN : 978-0-19-956302-9 Langues : Anglais (eng) Catégories : Chimie théorique Tags : DENSITY FUNCTIONAL MATHEMATICAL PHYSICS Index. décimale : B-H Résumé : "Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.
This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature.
The book begins with a self-contained review of ground-state DFT, followed by a detailed and pedagogical treatment of the formal framework of TDDFT. It is explained how excitation energies can be calculated from linear-response TDDFT. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory. Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der Waals interactions, nanoscale transport, and molecular dynamics."Cote : B-H071 (SdS) Num_Inv : 3218 Time-dependent density-functional theory : concepts and applications [texte imprimé] / Carsten Ullrich . - Oxford : Oxford University Press, 2012 . - xiv, 526 p. : ill. ; 26 cm.
ISBN : 978-0-19-956302-9
Langues : Anglais (eng)
Catégories : Chimie théorique Tags : DENSITY FUNCTIONAL MATHEMATICAL PHYSICS Index. décimale : B-H Résumé : "Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.
This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature.
The book begins with a self-contained review of ground-state DFT, followed by a detailed and pedagogical treatment of the formal framework of TDDFT. It is explained how excitation energies can be calculated from linear-response TDDFT. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory. Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der Waals interactions, nanoscale transport, and molecular dynamics."Cote : B-H071 (SdS) Num_Inv : 3218 Exemplaires(1)
Code-barres Cote Support Localisation Section Disponibilité 3218 B-H071 Texte imprimé Bibliothèque Livre Disponible