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Accueil du site > Équipes de recherche > Agrégats > Theory days > Theory Days on Self-Interaction Corrections

Theory Days on Self-Interaction Corrections

Toulouse, Nov 26-28, 2014

par Mai Seve-Dinh - 7 novembre 2014

Organizers : A. Berger, P. M. Dinh, S. Kuemmel, P. Romaniello, and E. Suraud

Aim and objectifs

Following the tradition of the previous successful five meetings (2009-2013), the workshop aims at stimulating constructive discussions, collaborations, and knowledge exchange among a selected group of theoreticians. This year, the workshop will be dedicated to various methods and applications of self-interaction corrections to common approximations to electron correlation within (time-dependent) density-functional theory ( (TD)DFT ). The basic idea of DFT is to replace the many-body problem with an effective one-particle description in which the many-body effects of the system enter through an exchange-correlation potential that is a functional of the density of the system. This functional is not known and needs to be approximated. The self-interaction error reflects the fact that the electrostatic Hartree energy of an electronic system contains a self-Coulomb energy, which is not properly canceled by local and semi-local exchangecorrelation functionals.This leads to some dramatic failures of (TD)DFT, such as wrong predictions in chemical reactions, incorrect ionization potentials, failure in describing high-lying excited states, etc. In 1981, J. Perdew and A. Zunger (PZ) suggested a self-interaction correction (SIC) to this error at the level of the local density approximation (LDA) [Phys. Rev. B23, 5048 (1981)]. The PZ-SIC is simple in principle but raises several difficulties in practice. Since then, a variety of methods, implementations, extensions, applications have been proposed by several groups. In this workshop, we would like to bring together these groups to access the state of the art of various flavours of SIC, share the knowledge, identify important issues, unsolved problems, and future directions. We plan to gather people from various groups working in this domain, mostly in western Europe, similarly to the CECAM workshop organized in Chester (UK) in 2011. The workshop is intended to be a working forum, thus rather informal. The format will consist in a series of long detailed talks, typically about one hour (40 min talk and ’15 min for questions) focusing in particular on ongoing problems and open ends. Some free time will furthermore be reserved for collective discussions. We thus urge participants to prepare their talks in this spirit. Ultimately, a most efficient organization would consist in having a limited number of talks per representative group in order to avoid doublings. If a consensus is reached during the workshop, it would be highly profitable to envision a sequel to this workshop in order to possibly establish, at best collaborative links between the various groups with possible exchange of researchers and students, at worst an ongoing follow up of progress in the field.

Scientific program

Wed 14:00 – 15:00	B. von Issendorff	Physikalisches Institut, Universität Freiburg, Germany	Photoelectron spectroscopy of simple and not so simple metal clusters
Wed 15:00 – 16:00	S. Kuemmel	Theoretische Physik IV, Universität Bayreuth, Germany	Self interaction corrections : successes, problems and surprises
Wed 16:00 – 17:00	A. Cohen	Department of Chemistry, University of Cambridge, UK	The derivative discontinuity of the exchange-correlation functional in physical and chemical processes

Thu 09:00 - 10:00	C. Adamo	Theoretical Chemistry and Modelisation, IRCP, ENSCP, Paris, France	to be announced
Thu 10:00 – 11:00	P.-G. Reinhard	Institut fur Theoretische Physik, Universitat Erlangen, Erlangen, Germany	TDLDA-SIC as efficient tool to describe ionization processes
Thu 11:00 – 12:00	E. Fabiano	Istituto Nanoscienze, Consiglio Nazionale delle Ricerche, Lecce, Italy	Accurate Kohn-Sham orbitals and densities via the optimized effective potential method

Thu 14:15 – 15:15	A. Ferretti	Istituto Nanoscienze, Consiglio Nazionale delle Ricerche, Modena Italy	Bridging density-functional and many-body perturbation theory : orbital-density dependence in electronic-structure functionals
Thu 15:15 –16:15	F. Caruso	Materials Modelling and Design Group, University of Oxford	Self-interaction error in many-body perturbation theory : GW and RPA
Thu 16:15 - 17:15	I. Rungger	School of Physics and CRANN, Trinity College Dublin, Ireland	Beyond DFT corrections for electron transport simulations

Fri 09:00 – 10:00	L. Petit	Computational Science and Engeneering Dept, STFC Daresbury Laboratory, UK	f-electrons under pressure
Fri 10:00 – 11:00	M. Pederson	Computational and Theoretical Chemistry, U.S. Department of Energy, Washington, USA	Self-interaction correction with unitary Invariance in density functional theory : A simple constrained reformulation
Fri 11:00 – 12:00	N. Lathiotakis	Theo. and Phys. Chemistry Institute, National Hellenic Research Foundation, Athens, Greece	Constraining optimal local potentials to remove self-interactions in DFT and RDMFT

Practical aspects

Access to Toulouse

Airports

Toulouse airport is connected to major west European airports and hubs (Paris Orly and Roissy Charles de Gaulle, Munich, Frankfurt, London, Amsterdam) with regular connections by Air France/KLM, Lufthansa, British Airways for the major companies and also with connections by (Low Cost) Easy Jet. Plane provides by far the simplest access to Toulouse with reasonable fees for sufficiently early booking.

There is a shuttle to downtown (first stop at Compans Caffarelli, on line B of metro) every 20 mn (cost is 5 euros for a one-way combined shuttle/metro ticket, no special fare for a return trip).

As soon as one catches the shuttle, it takes about half an hour to get to the University, thanks to the connection with line B at Compans Caffarelli station (direction "Ramonville" to get to the university).

An alternative access is provided by Carcassone airport (about 45 minutes by car from Toulouse) which has a Low Cost access through Ryanair.

In case of major problem, we shall organize some transfer. It would be useful to know sufficiently in advance such details.

Train

Central station is Toulouse Matabiau connected to line A of the metro and is connected to major French cities.

Lodging and meals

We cover lodging, meals, and local transportation during the duration of the workshop (arrival Nov 26, departure Nov 28). The participants should then note that the travel costs will not be covered.

The hotel is the Pere Leon hotel (2 place Esquirol, Toulouse). It is located very close to the metro station Esquirol on line A. To get to the hotel by public transportations, take the airport shuttle, get off at Jean Jaures (3rd stop), take the metro line A, direction Basso Cambo, and get off at Esquirol. Note that the ticket for the airport shuttle automatically gives you access to the metro and buses dowtown.

To go from the hotel to the university, in less than 5 minutes by walk, one can access the metro line B at the station Carmes (direction "Ramonville"). See also below for the directions to the venue.