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Reunión de Usuarios y Desarrolladores de Métodos de Simulación de Aragón

Surface dynamics: Beyond Born-Oppenheimer surface static approximation

Prof. Manuel Alcami, UAMadrid
Prof. Maite Alducin, CSIC-UPV
Prof. Cristina Diaz, UAMadrid
Prof. Sergio Diaz-Tendero, UAMadrid
Prof. Olsen Roar, Akershus University College

DATE OF EVENT : 24/10/2012       DURATION : 3 day(s)

LOCATION : ZCAM Campus Actur C/ Mariano Esquillor s/n Edificio I+D 50018 Zaragoza
URL : http://www.cecam.org/workshop-754.html


In everyday life we all regularly come across phenomena relative to the field of surface science. For example, the development of electronic devices rely on the latest advances within semiconductor industry, which ultimately require in-depth knowledge about the interaction of atoms and molecules at surfaces. This knowledge is also basic to improve heterogeneous catalysis processes, which are fundamental for chemical industry since the production of most synthetic compounds involves heterogeneous catalysis.
AT present, most theoretical modeling effort in molecule(atom)/surface interactions processes employ the Born-Oppenheimer and the static surface approximations[1], but this approach has been recently questioned, because of experimental results showing surface electrons ejection upon scattering of molecules from metal surfaces [2] or change in the electronic state along with the nuclei motion [3], i.e., because of the observation of the so-called non-adiabatic effects. Thus, one fundamental challenge to be faced, by surface scientists working in the field of theoretical modeling of atoms and molecules interacting with surfaces, is the development of new theoretical methods for computing electronically excited states together with non-adiabatic coupling terms, i.e., a new method to go beyond the Born-Oppenheimer approximation (BOA). Such new methods will be unavoidable to describe, for example, how ultrashort laser pulses can be used to control the outcome of a heterogeneously catalyzed process [4]

1-M. Born and J. R. Oppenheimer, Ann. Physik 84, 457 (1927)
2- J. D. White et al Nature 433, 503 (2005)
3- H. Nienhaus, Surf. Sci. Rep. 45, 1 (2002)
4- M. Bonn et al Science 285, 1042 (1999)


The main objective of this workshop is to bring together experienced and young scientists from differences areas within the surface science field, all of them working on electron excited states and non-adiabatic effects. The following questions, and some more, will be faced during the workshop:
1-How can the excited state PES be obtained?
2-How can the accuracy of the excited state PES be ensured?
3-How can the non-adiabatic coupling elements be obtained?
4-Can the PESs be obtained within a single-reference framework?
The workshop will be also used as a meeting point between theoretical and experimental surface scientists, which will favor multidisciplinary collaborations. These collaborations will be of much help for theoretical groups either to reinforce efforts on a given direction or to notice the need to follow new ones. Close collaborations with experimentalists will also drive theoretical efforts towards system of the highest fundamental and technological interest.

The proposal is being managed on the Cecam web site, see the link given above in URL