Density-Functional Methods for Excited States

✍ Scribed by Nicolas Ferré, Michael Filatov, Miquel Huix-Rotllant (eds.)

• Publisher: Springer International Publishing
• Year: 2016
• Tongue: English
• Leaves: 487
• Series: Topics in Current Chemistry 368
• Edition: 1
• Category: Library

✦ Synopsis

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science.
The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience.
Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.
Review articles for the individual volumes are invited by the volume editors.
Readership: research chemists at universities or in industry, graduate students

✦ Table of Contents

Front Matter....Pages i-xii
Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation....Pages 1-60
Constricted Variational Density Functional Theory Approach to the Description of Excited States....Pages 61-95
Ensemble DFT Approach to Excited States of Strongly Correlated Molecular Systems....Pages 97-124
Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT)....Pages 125-183
Excitons in Time-Dependent Density-Functional Theory....Pages 185-217
Dynamical Processes in Open Quantum Systems from a TDDFT Perspective: Resonances and Electron Photoemission....Pages 219-271
Nonlinear Spectroscopy of Core and Valence Excitations Using Short X-Ray Pulses: Simulation Challenges....Pages 273-345
Computational Molecular Electronic Spectroscopy with TD-DFT....Pages 347-375
Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling....Pages 377-413
Surface Hopping Dynamics with DFT Excited States....Pages 415-444
Description of Conical Intersections with Density Functional Methods....Pages 445-476
Back Matter....Pages 477-481

✦ Subjects

Theoretical and Computational Chemistry; Physical Chemistry; Spectroscopy/Spectrometry