Welcome
Under the leadership of Professor Angel Rubio, the Theory Department focuses on advanced theoretical and computational modeling of the electronic and structural properties of condensed matter, nanostructures, and molecular complexes. The research emphasizes the development of novel theoretical tools and computational codes to investigate and control the electronic response of these systems to arbitrary electromagnetic fields. The group aims to provide a detailed, efficient, and accurate ab initio approach for studying and controlling the dynamics of decoherence and dissipation in quantum many-body systems, and for characterizing new non-equilibrium states of matter.
Current activities include advancements in many-body theory and time-dependent density functional theory (TDDFT), encompassing ab initio descriptions of electron excitations, optical and time-resolved spectroscopies in solids, nanostructures, and biomolecules. The group pioneers techniques for total energy calculations and the improvement of exchange-correlation functionals for TDDFT, along with real-time enhancements for transport theory. One of the major achievements is the development of quantum electrodynamical density functional theory (QEDFT), an ab initio framework that enables the prediction and control of non-equilibrium phases of quantum matter. This groundbreaking extension of TDDFT facilitates the exploration of interactions between electronic and vibrational states with photons while preserving the intrinsic electronic properties of materials. Coupled with pioneering research in polaritonic chemistry and the engineering of cavity and Floquet materials, the group exemplifies a cutting-edge approach to light-matter interactions and quantum electrodynamics in quantum materials.
Research Areas
Atomically-thin layers of matter stacked with a small twist angle has recently emerged as an exciting path to study correlations between electrons.
The Theory Department studies nonequilibrium matter, focusing on high harmonic generation, strong field physics, Floquet engineering, nanoplasmonics, twisted light, and core-level spectroscopy. Our research aims to understand and control material properties for advanced photonics and quantum technologies, and develop innovative materials through close collaboration with experimental partners.
For many years, Octopus is the workhorse for the computational work in the group. Octopus is an electronic structure code, focussing on a real-space description of the real-time dynamics of quantum systems. Over the years, Octopus has been evolving into a general purpose electronic structure code, which is capable of handling time-propagations, as well as ground state calculations for wide range of systems with varying boundary conditions (molecules, wires, slabs and bulk solids). Octopus is a development tool, which is well suited for implementing new theoretical developments. At the same time, Octopus is adapted to a wide range of compute architectures, ranging from massively parallel machines, as available in most compute centres, to a sophisticated GPU implementation, which makes the code ready for the next generation of HPC machines.
In this research area we investigate how matter properties can be controlled by modifying the photon vacuum field.
News
Contact
Max Planck Institute for the Structure and Dynamics of Matter • Theory Department
Bldg. 99 (CFEL)
Luruper Chaussee 149
22761 Hamburg
Phone: +49 (0)40 8998-88002
Fax: +49 (0)40 8994-6570
Email: info@mpsd.mpg.de