González L., Lindh R. (ed.) Quantum Chemistry and Dynamics of Excited States: Methods and Applications

John Wiley & Sons Ltd, 2021. — 669 p. — ISBN: 978-1-1194-1775-0
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.Motivation and Basic Concepts
Quantum Chemistry
Time-Dependent Density Functional Theory
Multi-Configurational Density Functional Theory: Progress and Challenges
Equation-of-Motion Coupled-Cluster Models
The Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
Foundation of Multi-Configurational Quantum Chemistry
The Density Matrix Renormalization Group for Strong Correlation in Ground and Excited States
Excited-State Calculations with Quantum Monte Carlo
Multi-Reference Configuration Interaction
Multi-Configurational Reference Perturbation Theory with a CASSCF Reference Function
Nuclear Dynamics
Exact Quantum Dynamics (Wave Packets) in Reduced Dimensionality
Multi-Configuration Time-Dependent Hartree Methods: From Quantum to Semiclassical and Quantum-Classical
Gaussian Wave Packets and the DD-vMCG Approach
Full and Ab Initio Multiple Spawning
Ehrenfest Methods for Electron and Nuclear Dynamics
Surface Hopping Molecular Dynamics
Exact Factorization of the Electron–Nuclear Wave Function: Theory and Applications
Bohmian Approaches to Non-Adiabatic Molecular Dynamics
Semiclassical Molecular Dynamics for Spectroscopic Calculations
Path-Integral Approaches to Non-Adiabatic Dynamics