Density-Functional Methods for Excited States

Book Overview

Current status and recent developments in linear response TD-DFT.- Density matrix functional theory (DMFT) and linear response time-dependent DMFT (TD-DMFT) for excited states.- Ensemble DFT for strongly correlated molecules and excited states.- Dynamical processes in open quantum systems from a TD-DFT perspective.- Computational Molecular Spectroscopy with TD-DFT.- Non-linear response and multi-dimensional spectroscopy using time-dependent DFT.- Absorption spectroscopy, emissive properties and ultra-fast intersystem crossing processes in transition metal complexes: TD-DFT and Spin-Orbit Coupling.- Excitons and extended systems in TD-DFT.- Conical intersections with DFT methods.- Multi-scale modeling of photochemistry with TD-DFT.- Semi-classical surface-hopping dynamics using potential energy surfaces from time-dependent DFT calculations.

• Format: Paperback
• Language: English
• ISBN: 3319387243
• ISBN13: 9783319387246
• Release Date: August 2016
• Publisher: Springer
• Length: 481 Pages
• Weight: 1.52 lbs.
• Dimensions: 1.0" x 6.1" x 9.2"