| Titre : |
Quantum Chemistry and Dynamics of Excited States : Methods and Applications |
| Type de document : |
texte imprimé |
| Auteurs : |
Leticia Gonzales, Éditeur scientifique ; Roland Lindh, Éditeur scientifique |
| Editeur : |
Weinheim : WILEY-VCH |
| Année de publication : |
2020 |
| Importance : |
XXIV-662 P. |
| Présentation : |
Relié, couv. ill. en coul. : fig., graph. |
| Format : |
24 cm |
| ISBN/ISSN/EAN : |
978-1-119-41775-0 |
| Langues : |
Anglais (eng) |
| Catégories : |
(34.00) Collisions et diffusion en chimie. Matrice S et poles de Regge
|
| Mots-clés : |
Density functional theory Intramolecular dynamics Quantum mechanics Excited states atomic and molecular |
| Index. décimale : |
34.00 |
| Résumé : |
1 Motivation and Basic Concepts. Part I Quantum Chemistry : - 2 Time-Dependent Density Functional Theory. - 3 Multi-Configurational Density Functional Theory: Progress and Challenges . - 4 Equation-of-Motion Coupled-Cluster Models. - 5 The Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator. - 6 Foundation of Multi-Configurational Quantum Chemistry. - 7 The Density Matrix Renormalization Group for Strong Correlation in Ground and Excited States. - 8 Excited-State Calculations with Quantum Monte Carlo. - 9 Multi-Reference Configuration Interaction. - 10 Multi-Configurational Reference Perturbation Theory with a CASSCF Reference Function. - Part II Nuclear Dynamics :. - 11 Exact Quantum Dynamics (Wave Packets) in Reduced Dimensionality. - 12 Multi-Configuration Time-Dependent Hartree Methods: From Quantum to Semiclassical and Quantum-Classical. - 13 Gaussian Wave Packets and the DD-vMCG Approach. - 14 Full and Ab Initio Multiple Spawning. - 15 Ehrenfest Methods for Electron and Nuclear Dynamics. - 16 Surface Hopping Molecular Dynamics. - 17 Exact Factorization of the Electron–Nuclear Wave Function: Theory and Applications. - 18 Bohmian Approaches to Non-Adiabatic Molecular Dynamics. - 19 Semiclassical Molecular Dynamics for Spectroscopic Calculations. - 20 Path-Integral Approaches to Non-Adiabatic Dynamics |
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