Theory Department

Theory Department

Director: Angel Rubio

The electronic and structural properties of advanced materials, nanostructures and molecular complexes are the focus of the Theory Department's work. Researchers focus on developing novel theoretical tools and computational codes to investigate and control the electronic response of such systems to arbitrary time-dependent external electromagnetic (quantum) fields. We aim to provide a detailed, efficient, and at the same time accurate microscopic approach for the ab-initio description and control of the dynamics of decoherence and dissipation in quantum many-body systems. We seek to characterize new non-equilibrium states of matter.

Several independent research groups are exploring different approaches and applications including theory of ultrafast phenomena in molecular and condensed matter phases, time-dependent-functional theory for quantum-electrodynamics, non-equlibrium phenomena and new states of matter, time-resolved spectroscopies, theoretical spectroscopy and XFEL/CFEL studies of molecules and solids, strong light-matter interactions and optimal control theory and applications to two-dimensional and correlated materials, nanostructures and biomolecules for energy applications.


MPSD to co-host CECAM flagship workshop in 2021

The MPSD will co-host a workshop on exciton dynamics as part of the CECAM flagship program 2021. The workshop, titled Exciton Dynamics in Functional Materials: New Theoretical Frontiers, is due to take place from 13-16 December 2021 in Lausanne, Switzerland, and online (hybrid format). 
The workshop will be run jointly with the Weizmann Institute of Science, Columbia University / the Flatiron Institute, the University of Berkeley, the Lawrence Berkeley National Laboratory and the TU Dresden. The director of the MPSD’s Theory Department, Ángel Rubio, is one of the organizers.
The aim of the event is to bring together researchers from different scientific communities, who study time-resolved exciton phenomena in function materials using various approaches. The organizers say: “Time-resolved excited-state phenomena, including exciton scattering, transport, and decay dynamics, are key ingredients in emerging applications in photophysics. 
“Here we propose a joint theory-experiment workshop, aimed for presenting and discussing new computational developments to exciton dynamics in functional materials, together with a state-of-the-art experimental perspective. We aim at bringing together different scientific communities studying theoretical approaches to time-resolved exciton phenomena in materials of experimental interest, with the goal of generating common ground, discussing key observables and collaboration opportunities, fostering broad exchange of ideas and identifying emerging questions for future research directions.”
Nearly 30 speakers, both theoreticians and experimentalists, will take part in the four-day gathering. Several MPSD scientists will be among the speakers. The event is being jointly organized by Sivan Refaely-Abramson (Weizmann Institute of Science, Israel), Alexey Chernikov (TU Dresden, Germany) Timothy C. Berkelbach (Columbia University / Flatiron Institute, USA), Felipe H. da Jornada (University of California, Berkeley, / Stanford University, USA), Archana Raja (Lawrence Berkeley National Laboratory, USA), and Ángel Rubio, the director of the MPSD’s Theory Department.
Further information can be found on the CECAM workshop website. The Centre Européen de Calcul Atomique et Moléculaire (CECAM) celebrated its 50 year-anniversary last year.
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