Theory & Simulation

Installation 3

This installation offers computational support to experimental users’ projects. Density Functional Theory and Many-Body Perturbation Theory methodologies are available for the structural, electronic, optical magnetic and functional characterization of nanostructured materials; for providing insight and guidelines towards material growth,functional design, and nanofabrication; as well as for spectra characterisation and fingerprinting via computational spectroscopy. The available tools allow for addressing a wide spectrum of system including bulk, surfaces, interfaces, heterostructures, molecules, or clusters. The Theory & Simulation Installation is open to experimental users with no experience in modelling and simulations, as well as to users with experience in modelling and simulations (e.g. collaborators or members of experimental groups involved in a TA proposal). Access to the installation may be remote or on-site, depending on the needs of the proposed project.
Structural and ground-state electronic properties
Electronic charge analysis, energetics of formation, structural and vibrational properties; IR, Raman, EPR, NMR, core-level XAS & XPS. STM & AFM
Atoms and molecules in motion
Molecular and atomic dynamics at finite temperature, temperature activated processes, chemical reactivity, growth and self-assembly
Excited-state properties

Theory and simulation of neutral and charged electronic excitations, time- and space-resolved experiments

Transport properties
Electrons, heat and spin

The computational codes and scientific packages available at the T&S installation include: