Home Newsletter
News Books
Welcome to FreeScience.info Language/Lingua

Books 3054
· Book News
· Most clicked
· Least clicked

Search for a Book
Add a new Book

Progress in Time-Dependent Density-Functional Theory

Progress in Time-Dependent Density-Functional Theory
Author: M. E. Casida, M. Huix-Rotllant
Url: http://arxiv.org/abs/1108.0611v1
Format: Pdf
Year: 2011
Category: TDDFT
Pages: 46
Clicks: 514

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron charge density in electronic struc- ture calculations of the ground stationary state. As such, ordinary DFT is neither able to treat time-dependent (TD) problems nor describe excited electronic states. In 1984, Runge and Gross proved a theorem making TD-DFT formally exact. Information about electronic excited states may be obtained from this theory through the linear response (LR) theory formalism. Begin- ning in the mid-1990s, LR-TD-DFT became increasingly popular for calculating absorption and other spectra of medium- and large-sized molecules. Its ease of use and relatively good accuracy has now brought LR-TD-DFT to the forefront for this type of application. As the number and the diversity of applications of TD-DFT has grown, so too has grown our understanding of the strengths and weaknesses of the approximate functionals commonly used for TD-DFT. The objective of this article is to continue where a previous review of TD-DFT in this series [Annu. Rev. Phys. Chem. 55: 427 (2004)] left off and highlight some of the problems and solutions from the point of view of applied physical chemistry. Since doubly-excited states have a particularly important role to play in bond dissociation and formation in both thermal and photochemistry, particular emphasis will be placed upon the problem of going beyond or around the TD-DFT adiabatic approximation which limits TD-DFT calculations to nominally singly-excited states.

Similar Books
Electronic Excitations: Density-Functional VS Many-body Green\\\'s
A guided tour of time-dependent density functional theory
Time-dependent Density Functional Theory
The Keldysh Formalism Applied to Time-Dependent Current-Density-Functional Theory
Density functional theory of time-dependent phenomena
Ten topical questions in time-dependent density functional theory
Excited states from time-dependent density functional theory
Time-dependent density-functional response theory for molecules
Time-dependent density-functional theory for extended systems
Real-Time Dynamics and Conical Intersections
Time-Dependent Density Functional Theory
Introduction to TDDFT
A brief compendium of time-dependent density-functional theory

Home |  Authors | About | Contact Us |  Email 
 Copyright © 2002-2013 FreeScience.info. 

Best viewed with Mozilla 1.X 1024x768
free scientific books