Ab-initio Electron Excitations Theory: Towards Systems of Biological Interest
21-24 September 2003 Donostia International Physics Center, San Sebastian, Spain
SPONSORED BY:
ESF Psi_k Programme
Donostia International Physics Center (DIPC)
NANOPHASE Research and Training Network
Spanish Ministry of Science and Technology
ORGANIZERS:
Pablo Garcia-Gonzalez (Universidad Autonomy de Madrid)
Maurizia Palummo (INFM, University di Roma "Tor Vergata" )
Olivia Pulci (INFM, University di Roma "Tor Vergata")
Arno Schindlmayr (IFF, Forschungzentrum Julich)
Nathalie Vast (Ecole Polytechnique, Palaiseau)
Angel Rubio (Universidad del Pais Vasco and DIPC, San Sebastian)
The aim of this Workshop was to assess the present status of theoretical approaches to the study of spectroscopic properties of real materials, and explore their capability for applications in further systems with technological and biological interest. Due to the different methods used to tackle this problem (Many-Body Theory, Density Functional Theory, Configuration Interaction, semi-empirical approaches), this Workshop was intended as a way to promote links among scientists coming from different communities working or interested in electron excited states.
The workshop was hosted by the Donostia International Physics Center (DIPC) and organized by a team of researchers belonging to four nodes of the NANOPHASE Research and Training Network. This meeting was the sixth of a series of workshops that have had an acknowledged impact in the community of scientists interested on first-principle theoretical techniques to characterize electron excitations.
Seventy seven scientists from Europe, United States, Australia, and Japan attended the workshop. The invited talks were given 30 minutes of time, and were followed by at least 10 minutes for discussion. The short contributed talks, given by young researchers, lasted 15 minutes plus five minutes (usually more) for discussion. Finally, there was a poster session with around thirty contributions. All the main authors had the opportunity to make a brief oral presentation in a special session that took place on the first day of the workshop.
Our goal was to bring together scientists working on foundations and different applications of TD-DFT and many-body theory, trying to assess the capability of current approximations to be applied to real systems of increasing complexity. The invited and contributed talks covered:
- Fundamental topics on TD-DFT, Many-Body Theory, and electron transport theory.
- New approximations and techniques.
- Ab-initio calculations of spectroscopic properties of complex materials.
- Application to biomolecular systems.
As a consequence, there was a broad variety of participants which helped to get an interdisciplinary vision of the field. Thus, although some of the more specific topics were far from the research interest of many participants, the meeting was an excellent opportunity to see how the same techniques are used by members of other communities. More importantly, the different contributions helped to show what are the bottlenecks and/or the theoretical limitations of the approaches that now are routinely used in solid-state physics to tackle problems related to biomolecular processes.
Finally, Ari Seitsonen (representing the participants interested on biological systems), and Rex Godby (from the community of solid-state scientist) closed the workshop. Appreciating the rapid development of the field, they emphasized the basic conceptual differences between the ab-initio characterization of new materials and the understanding of fundamental biological processes. They also concluded that complex biomolecules can be viewed as a challenge for those scientists working on the development of new ab-initio approaches, since they can be viewed as intermediate systems between localized (molecular) and extended (solids) systems.
More details may be found in newsletter 61 from page 6