Time dependent Density-Functional Theory: Prospects and Applications

2nd International Workshop and School   

2006, August 27 - September 11


The first School and workshop was hosted by the Benasque Center for Science, Spain from August 28th to September 12th, 2004.  The aim of the school was to introduce theoretical, practical, and numerical aspects of time-dependent density-functional theory (TDDFT) to young graduate students, post-docs and even older scientists that are envisaging a project for which TDDFT would be the tool of choice.


Time-dependent density-functional theory (TDDFT) is an extension of density functional theory (DFT) to time-dependent problems, and can be viewed as an alternative formulation of time-dependent quantum mechanics.  As in DFT, the wave-function no longer has the leading role: the basic variable of TDDFT is the one-body electron density, n(r,t). The advantages are clear: a complex function in 3N-dimensional space (where N is the number of electrons in the system) - the many-body wave-function - is replaced by a real function that depends solely on the 3-dimensional vector r - the density.  Usually n(r,t) is obtained using an auxiliary system of non-interacting electrons that feel an effective time-dependent potential, the time-dependent Kohn-Sham potential. Its exact form is, however, unknown, and has to be approximated.

The use of TDDFT is increasing, and it is fast becoming one of the tools of choice to get accurate and reliable predictions for excited-state properties in solid state physics, chemistry and biophysics, both in the linear and non-linear regimes. This interest has been motivated by the recent developments of TDDFT (and time-dependent current functional theory) and include the description of photo-absorption cross section of molecules and nanostructures, electron-ion dynamics in the excited state triggered by either a small or high intense laser fields, van der Waals interactions, development of new functionals coping with memory and non-locality effects, applications to biological systems (chromophores), transport phenomena, optical spectra of solids and low-dimensional structures (as nanotubes, polymers, surfaces...).

The school will be attended by a maximum of around 40 students, and will last 10 days, with theoretical sessions (mostly) in the mornings and practical (tutorial) sessions in the afternoons. The theoretical sessions will consist of two 1.5h lectures (divided in two 45m sessions including discussions). The practical sessions will last for 3 hours and a computer will be allocated for each two students. This will allow the students to have some time every day for studying and talking to the teachers. The program of the school starts with basic TDDFT, then continues with more complex theoretical and numerical aspects of TDDFT, and will end with an outline of some of its many applications. Basic knowledge on ground state DFT calculations is required. Also during the school we will address other approaches to describe excite state properties based on either many-body
perturbation theory or quantum-chemistry schemes.

Format of the workshop: Starts on September 7th in the morning and ends Sunday 10th late afternoon. We plan an informal workshop with sufficient time for discussions. The informal character of the talks will be encouraged and presentations which are partly tutorial, given the mixed character of the audience, are most welcome. The time for each talk will be divided into 75% for the presentation plus 25% for discussion. Speakers will be encouraged to divide their available time into two separate parts if their topic falls under more than one heading. The aim of the workshop will be to stimulate discussions and collaborations among participants. Desks and computer facilities will be provided.

The call for participation will be mainly directed to students and scientists specialized on computational physics, quantum chemistry and biophysics. We will limit the number of participants to 70, in order to ensure a maximum interaction between all the scientists participating. Attendance of graduate students and postdocs will be strongly encouraged through the inclusion of short contributed talks and a poster session. Furthermore, we will award short oral presentations to Ph.D. students who present an outstanding poster.

[ list of invited speakers]