Benasque 2012: Time-Dependent Density-Functional Theory: Prospects and Applications

5th International Workshop and School

2012, January 3 - 17


A. Castro(Instituto de Biocomputación y Física de Sistemas Complejos, Zaragoza) A. Rubio(U. País Vasco, Centro Mixto CSIC-UPV/EHU and DIPC, Donostia) E.K.U. Gross(Freie Universität Berlin) M.A.L. Marques(LPMCN, Université Lyon I) F. Nogueira(Universidade de Coimbra and Centro de Física Computacional)


We organize this event at the Centro de Ciencias de Benasque Pedro Pascual, Benasque, Spain, from January 3 to January 17, 2012. Benasque is a beautiful town in the heart of the Pyrenees. The school will take place from January 3 (Day 0 - arrival of students for the school) to January 12, and the workshop will start January 12 (arrival of participants to the workshop) and finish on January 17 (departure of all participants).

School (January 3 - January 12)

The school will be attended by a maximum of around 40 students, and will last 9 days, with theoretical sessions in the mornings and practical (tutorial) sessions in the evenings. The school will start Wednesday January 4th in the morning and will end Thursday January 12th in the evening. The theoretical sessions will consist of four 45m lectures. 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.

Workshop (January 12 - January 17)

The workshop starts on Friday January 13th in the morning and ends Monday 16th 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.

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 participating in the School and presenting there an outstanding poster.


The Center will organize free bus trips from Barcelona to Benasque (on January 3 and on January 12). You can reserve a seat when booking your accomodation. Registration will be closed on September 14, 2011. USA participants can apply for NFS support. There is also support available from the Marie Curie Psi-k training programme (click here for more details).


The first four Schools and Workshops were hosted by the Centro de Ciencias de Benasque Pedro Pascual, Spain from August 28th to September 12th, 2004, from August 27th to September 11th, 2006, from August 31st to September 15th, 2008, and from January 2nd to January 15th, 2010. 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...).

Practical information

This scientific meeting has received financial support from the following institutions: