AB INITIO THEORETICAL APPROACHES TO THE ELECTRONIC STRUCTURE AND OPTICAL SPECTRA OF MATERIALS
CECAM, Lyon, France 23-25 September 2002
Organisers:
Pablo Garcia-Gonzalez (Universidad Autonomy de Madrid, Spain)
Maurizia Palummo (University di Roma "Tor Vergata", Italy)
Olivia Pulci (University di Roma "Tor Vergata", Italy)
Arno Schindlmayr (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin,
Germany)
Nathalie Vast (Ecole Polytechnique, Palaiseau, France)
The CECAM-ESF/Psi-k Workshop "Ab initio Theoretical Approaches to the Electronic Structure and Optical Spectra of Materials" was held in Lyon during 23-25 September 2002 with the aims of assessing the present status of ab initio approaches for the spectroscopic properties of finite and infinite systems, establishing links between scientists from different communities working on excited states, and developing and promoting new solutions. In total, 58 scientists from ten European countries as well as the United States and Japan attended the meeting.
The principal focus of the workshop was recent developments in Green-function approaches and time-dependent density-functional theory. In both fields, sophisticated approximations and advances in the computational techniques now allow accurate quantitative calculations and applications to increasingly complex systems. Examples that were presented at the workshop included excitons on semiconductor surfaces and in nanocrystals as well as the quasiparticle electronic structure of surface defects. Methodical developments, especially for the calculation of dielectric functions and total energies, formed the second main topic. Different ways of including vertex corrections were discussed on the basis of model calculations and asymptotic properties that allow a critical assessment. The programme was completed by talks about excitations in strongly correlated systems and transport, which made connections to neighbouring fields.
The workshop programme consisted of 13 invited and 12 contributed talks. Twenty further contributions were presented in a poster session. In line with the workshop's aims, much time was devoted to discussions, not only after each talk, but also during a plenary roundtable discussion. This exchange of opinions was seen as particularly beneficial and inspired a number of follow-up investigations.
The programme is included below together with the abstracts of invited and contributed talks. The poster abstracts as well as further information about the event is available at
http://www.fisfun.uned.es/~athaesos/
The workshop was generously sponsored by the ESF Programme "Electronic Structure Calculations for Elucidating the Complex Atomistic Behaviour of Solids and Surfaces" (STRUC-Psi-k), the Centre Europeen de Calcul Atomique et Moleculaire (CECAM) and the Commissariat a l'Energie Atomique (C.E.A.).
More details may be found in newsletter 54 from page 91