Quantum chemistry and dynamics of excited states : methods and applications
by
González, Leticia, 1971- editor.
Title
:
Quantum chemistry and dynamics of excited states : methods and applications
Author
:
González, Leticia, 1971- editor.
ISBN
:
9781119417774
9781119417729
Physical Description
:
1 online resource
Contents
:
Motivation and Basic Concepts / Sandra Gómez, Ignacio Fdez. Galván, Roland Lindh, and Leticia Gonzalez -- Time-Dependent Density Functional Theory / Miquel Huix-Rotllant, Nicolas Ferre, and Mario Barbatti -- Multi-Configurational Density Functional Theory: Progress and Challenges / Erik Donovan Hedegård -- Equation-of-Motion Coupled-Cluster Models / Monika Musiał -- The Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator / Andreas Dreuw -- Foundation of Multi-Configurational Quantum Chemistry / Giovanni Li Manni, Kai Guther, Dongxia Ma, and Werner Dobrautz -- The Density Matrix Renormalization Group for Strong Correlation in Ground and Excited States / Leon Freitag and Markus Reiher -- Excited-State Calculations with Quantum Monte Carlo / Jonas Feldt and Claudia Filippi -- Multi-Reference Configuration Interaction / Felix Plasser and Hans Lischka -- Multi-Configurational Reference Perturbation Theory with a CASSCF Reference Function / Roland Lindh and Ignacio Fdez. Galván -- Exact Quantum Dynamics (Wave Packets) in Reduced Dimensionality / Sebastian Reiter, Daniel Keefer, and Regina de Vivie-Riedle -- Multi-Configuration Time-Dependent Hartree Methods: From Quantum to Semiclassical and Quantum-Classical / M. Bonfanti, G. A. Worth, and I. Burghardt --
Gaussian Wave Packets and the DD-vMCG Approach / Graham A. Worth and Benjamin Lasorne -- Full and Ab Initio Multiple Spawning / Basile F. E. Curchod -- Ehrenfest Methods for Electron and Nuclear Dynamics / Adam Kirrander and Morgane Vacher -- Surface Hopping Molecular Dynamics / Sebastian Mai, Philipp Marquetand, and Leticia Gonzalez -- Exact Factorization of the Electron–Nuclear Wave Function: Theory and Applications / Federica Agostini and E. K. U. Gross -- Bohmian Approaches to Non-Adiabatic Molecular Dynamics / Guillermo Albareda and Ivano Tavernelli -- Semiclassical Molecular Dynamics for Spectroscopic Calculations / Riccardo Conte and Michele Ceotto -- Path-Integral Approaches to Non-Adiabatic Dynamics / Maximilian A. C. Saller, Johan E. Runeson, and Jeremy O. Richardson.
Abstract
:
For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry.
Local Note
:
John Wiley and Sons
Subject Term
:
Quantum chemistry.
Excited state chemistry.
Chimie quantique.
Chimie des états excités.
Excited state chemistry
Quantum chemistry
Added Author
:
González, Leticia, 1971-
Lindh, Roland, 1958-
Electronic Access
:
| Library | Material Type | Item Barcode | Shelf Number | [[missing key: search.ChildField.HOLDING]] | Status |
|---|
| Online Library | E-Book | 596438-1001 | QD462 | | Wiley E-Kitap Koleksiyonu |