Computational modelling

The ESRF now offers users the possibility to request theoretical support as part of their Standard and Long Term Project proposals.  This support is provided by current members of the ESRF Theory Group.  Theory support is presently limited to certain beamlines and techniques as outlined below. 

Requests for theory support will have no impact, positive or negative, on the beamtime proposal review process.  User proposals for beamtime will continue to be judged based on their scientific and/or technological and/or instrumental development merits.  Proposals that are allocated beamtime, and that requested theory support on the proposal form, will then be considered for selection by the ESRF theory staff.  Requesting theory support does not guarantee that this support will be provided as this will depend on the accepted projects and on the available resources of the Theory Group.

Scope of Theory Support

Computational support is presently limited to spectroscopic techniques, principally near-edge X-ray absorption (XAS), X-ray emission (XES), and non-resonant inelastic x-ray scattering (NRIXS/XRS).  This typically means the beamlines associated with the Electronic Structure, Magnetism & Dynamics group, and the Matter at Extremes group.  In addition to calculating the relevant spectra, we will further seek to provide interpretation of spectral features based on electronic and atomic structure.

Procedure for Requesting Theory Support

Requests for theory support must be indicated on the User Proposal form by checking the appropriate box in the Laboratory Support Facility tab of the proposal form.  Proposals that request theory support and are allocated beamtime will then be sent to theory staff for further evaluation.  Theory staff will select a fraction of awarded proposals.  This review will take up to 6 weeks from the time that beamtime awards are announced and theory staff may contact the proposers for clarification during this period.

Theory support should be viewed as a collaboration rather than a service.  The process may require detailed conversations – by email and/or in person during the experimental allocation – and there is the expectation that theory staff involved in this process be included as authors on resulting publications that include computational results from the Theory Group.

Additional Resources

In the case that a request for theory support is not selected users may wish to consider other available resources.  The ESRF Data Analysis Group maintains an assortment of codes for those wishing to perform calculations on their own.  Requests for theory support may also be submitted to the European Theoretical Spectroscopy Facility (ETSF) through their user portal.


For additional information please contact us.