Quantum chemistry and dynamics of excited states : methods and applications için kapak resmi
Başlık:
Quantum chemistry and dynamics of excited states : methods and applications
Yazar:
González, Leticia, 1971- editor.
ISBN:
9781119417774

9781119417729
Fiziksel Tanımlama:
1 online resource
İçerik:
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.
Özet:
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.
Notlar:
John Wiley and Sons
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