There has been much progress in the synthesis and characterization of nanostructures
however, there remain immense challenges in understanding their properties
and interactions with external probes in order to realize their tremendous
potential for applications (molecular electronics, nanoscale opto-electronic
devices, light harvesting and emitting nanostructures).
In this talk I will review the recent advances within density-functional
based schemes to describe the excite state properties of low-dimensional
structures (semiconducting nanostructures and biomolecules) including both
electron and ionic degrees of freedom. We will address both the linear
and non-linear response regimes. We will describe a new method to address
the electron-ion dynamics within the Ehrenfest scheme where no explicit
orthogonalization is necessary and we can increase of the time step
while keeping the system close to the Born-Oppenheimer surface. The method
is easily implemented and scales very well with the system size.
Applications to the excited state dynamics in some organic molecules will
be used as test cases to illustrate the performance of the approach.
In particular we will show the effect of electron-hole attraction in those
systems. Pros and cons of present functionals will be highlighted and provide
insight in how to overcome those limitations by using many-body perturbation
theory (i.e. GW based self-energy approaches including excitonic effects
at the Bethe-Salpeter level). The present developments constitute a basic
ingredient for the development of the European Theoretical
Spectroscopy Facility.
Work done in collaboration with A. Castro, M. Marques, X.
Andrade, J.L Alonso, Pablo Echenique, L. Wirtz, A. Marini, M.
Gruning, C. Rozzi, D. Varsano and E.K.U. Gross. |
Bio
Angel Rubio is a Professor of Condensed Matter Physics in the Department
of Materials of the Faculty of Chemistry in the Basque Country University
(UPV/EHU), Scientific Vicepresident of the European Theoretical
Spectroscopy Facility, and Distinguished Visiting Scientist at the Fritz
Haber Institute der Max-Planck-Gesellschaft, Berlin . His research activity
in the fields of theory and modeling of electronic and structural properties
in condensed matter and on developing novel theoretical tools and computational
codes to investigate the electronic response of solids and nanostructures
to external electromagnetic fields is internationally recognized and he
hasreceived numerous honors and awards. Among them we would like to mention
National Prize for the best Spanish undergraduate student of Physics
(1989), faculty honor prize for the best PhD thesis in Physics (1992),
Royal Spanish Physical Society Prize “Outstanding young researchers”
(1992); Fulbright Fellow (1993); 2001 JSPS Invitation Fellow Program for
Research in Japan; 2004 Sir Allan Sewell Fellowship School of Science,
Griffith University, Australia; 2004 Fellow of the American Physical Society:
Materials Science Division; 2005 Friedrich Wilhelm Bessel Research Award,
Humboldt Foundation, Germany; DuPond Prize on Science, 2006. Rubio has
an excellent publication record (Hirsch index 52). He is the Editor of
three books two about nanotechnologies. |
ergydrade, J.L Alonso, Pablo Echenique, L. Wirtz, A. Marini, M.
Gruning, C. Rozzi, D. Varsano and E.K.U. Gross.
|