Theory & Simulation

Installation 3

This installation offers computational support to experimental and computational users’ projects. 

Simulations based on density-functional theory and many-body perturbation theory are available for the characterization of the structural, electronic, optical, magnetic and functional properties of nanostructured materials; to provide insight and guidelines towards material growth, functional design, and nanofabrication; and for spectral fingerprinting. The tools available allow to address a wide spectrum of systems including bulk, surfaces, interfaces, heterostructures, molecules, or clusters - albeit with increasing computational costs depending on the system sizes considered

The Theory & Simulation Installation is open to experimental users with no experience in modelling and simulation, as well as to experimental and computational users with experience in the field. Access to the installation may be remote or on-site, depending on the needs of the proposed project.

  • Projects from experimental users are expected to request assistance on measurements performed either in combination with another NFFA installation or outside the NFFA facility. In the latter case the computational project should address recent experimental results on nanoscience and may lead to novel experiments.
  • Projects from theory users are expected to request assistance on multi-scale/multi-physics simulations involving at least two independent computational methods (e.g. electronic ground-state and excited-state approaches, molecular dynamics and electronic structure, structural
    and spectroscopic properties...).

Preference will be given to joint experimental-theory projects combining more than one NFFA installations.


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

A multi-scale theoretical framework allows for the estimation of structural and phase changes when materials are exposed to extreme irradiation conditions generated by various types of electromagnetic sources, including synchrotron sources, pulsed and free-electron lasers. 

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