Tuned range-separated hybrids in density functional theory

Date
2010
Authors
Baer, R.
Livshits, E.
Salzner, U.
Advisor
Supervisor
Co-Advisor
Co-Supervisor
Instructor
Source Title
Annual Review of Physical Chemistry
Print ISSN
0066-426X
Electronic ISSN
1545-1593
Publisher
Volume
61
Issue
Pages
85 - 109
Language
English
Type
Article
Journal Title
Journal ISSN
Volume Title
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Abstract

We review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized KS (GKS) frameworks from a theoretical perspective for both time-independent and time-dependent problems. We focus on the use of range-separated hybrids within a GKS approach as a practical remedy for dealing with the deleterious long-range self-repulsion plaguing many approximate implementations of DFT. This technique enables DFT to be widely relevant in new realms such as charge transfer, radical cation dimers, and Rydberg excitations. Emphasis is put on a new concept of system-specific range-parameter tuning, which introduces predictive power in applications considered until recently too difficult for DFT.

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Keywords
Rydberg states, Self-interaction, Time-dependent density functional theory, Charge-transfer excitations, New concept, Parameter-tuning, Predictive power, Radical cations, Rydberg excitation, Time-dependent problem, Charge transfer, Ion exchange, Ionization potential, Oligomers, Particle detectors, Density functional theory
Citation
Published Version (Please cite this version)