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
https://onlinelibrary.wiley.com/doi/book/10.1002/9781119417774


LibraryMaterial TypeItem BarcodeShelf Number[[missing key: search.ChildField.HOLDING]]Status
Online LibraryE-Book596438-1001QD462Wiley E-Kitap Koleksiyonu