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European Theoretical Spectroscopy Facility (ETSF)
Hosting Legal Entity
Catholic University of Louvain
Ecole Polytechnique, Palaiseau, PO: 91128, Ile de France (France)
Type Of RI
Coordinating Country
Current Status:
Operational since 2007
Under construction since 2004 to 2006
Scientific Description
The ETSF is a knowledge center for theoretical spectroscopy carrying out state-of-the-art research on theoretical and computational methods for studying electronic and optical properties of materials. The ETSF gathers the experience and know-how of more than 200 researchers across Europe, facilitating collaborations and rapid knowledge transfer. The ETSF offers its expertise to researchers, industry, and students in the form of collaborative projects, free (open source) scientific software, and training.Proposals to benefit from these services can be submitted at any moment, and are evaluated twice a year by an external scientific panel.

RI Keywords
Open-source software, Quantum mechanical calculations, Optics, Spectroscopy, Theoretical spectroscopy, Quantum transport
RI Category
Software Service Facilities
Complex Data Facilities
Scientific Domain
Information Science and Technology
Physics, Astronomy, Astrophysics and Mathematics
Engineering and Energy
Biological and Medical Sciences
Earth and Environmental Sciences
Chemistry and Material Sciences
ESFRI Domain
Physical Sciences and Engineering
Theoretical Collaborations
Modeling and Simulation
Software Development
Octopus Software

The Octopus code solves the TDKS equation in a non-perturbative way. Its central part is the propagation of the TDKS orbitals in real time and real space. It is therefore particularly geared to the calculation of nonlinear (and of course also linear) optical properties.

Tosca Software

TOSCA is a package for computing optical spectra of solids in the IP-RPA approximation. The full power of TOSCA is revealed when studying complex systems like surfaces or clusters.

DP Software

Bulk systems are particularly well suited for this code, but it can be applied also to surfaces, 1D (tubes, wires) and 0D (clusters, molecules) systems. Main purposes: Calculate EELS (Electron Energy-Loss Spectroscopy), IXSS (Inelastic X-ray Scattering Spectroscopy) at large transferred momentum Q, Optical properties.

Exciting Software

It can be applied to all kinds of materials, irrespective of the atomic species involved, and also allows for the investigation of the atomic-core region. We particularly focus on excited state properties.

YAMBO Software

With the GPL version of Yambo you can calculate: quasiparticle energies within the GW approximation, electron loss and optical absorption spectra of solids, and dynamical polarizability of molecules at different level of theory (Random Phase Approximation,Time Dependent Local Density Approximation, Bethe-Salpeter equation).

ABINIT Software

Its main purposes are to calculate total energy, charge density and electronic structure of a huge range of systems (molecules and clusters, wires and tubes, surfaces and periodic solids), optimize geometries according to the DFT forces and stresses, perform molecular dynamics simulations using these forces, or generate dynamical matrices, Born effective charges, and dielectric tensors. Excited states can be computed within TDDFT or GW.

EXC Software

Its purpose is to calculate dielectric and optical properties, like optical absorption, reflectivity, refraction index, EELS (Electron Energy-Loss Spectroscopy), IXSS (Inelastic X-ray Scattering Spectroscopy). It can be used on a large variety of systems, ranging from bulk systems, surfaces, to clusters or atoms (using the supercell method).

Atomic Pseudopotential Engine

APE is a tool for generating atomic pseudopotentials within the Density-Functional Theory framework. The program can create pseudopotential files suitable for the most widely used ab-initio packages, and, besides the standard non-relativistic Hamann and Troullier-Martins potentials, it can generate pseudopotentials using the relativistic and semi-core extensions to the Troullier-Martins scheme.

ELK Software

Relevant activities: OpticsEnergy loss spectroscopy, Photo-emission spectroscopy, Vibrational spectroscopy, X-rays spectroscopy.

Date of last update: 21/03/2017
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