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The Computing for Science (CS) group supports ILL scientists, students and visitors in a number of activities including data analysis, instrument simulation and sample simulation.

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Numerical Modelling Of Structure And Dynamics In The Solid State

Numerical modelling is a highly valuable tool for better interpreting neutron scattering data.


Molecular modelling was started at the ILL in 1995 to exploit ready-to-use programs and increasingly powerful computers to help analyse neutron scattering data. In this context the particular advantage of neutron scattering is that spectra can be calculated directly from a knowledge of atomic trajectories, without recourse to the (changes in) electronic structure. In return, therefore, neutron scattering offers simple validation of potential energy calculations (force field and quantum chemistry) and their applications in solid state structure and simulations. A more in-depth introduction can be found in Chemical Physics vol. 317, a special issue dedicated to "neutrons and numerical methods".
This web page gives an overview of C-Lab, past and present, its highs and lows fluctuating with thesis students and staff members coming and going.

You will find here a list of modelling tools available, and a list of publications.

Simulated neutron spin distribution map.
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Simulation of the effect on the total electronic density of a material of the rotation of a methyl group
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Sample simulation packages

VASPVienna Ab-initio Simulation Package
AMBERAssisted Model Building with Energy Refinement
CASTEPSoftware package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules
Cerius/Material StudioA comprehensive suite of modeling and simulation solutions for studying chemicals and materials, including crystal structure and crystallization processes, polymer properties, catalysis, and structure-activity relationships.
CPMDParallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics
MDANSEinteractive analysis program for Molecular Dynamics simulations
PhononaAsoftware for calculating phonon dispersion curves, and phonon density spectra of crystals
DL-POLYA general purpose serial and parallel molecular dynamics simulation package

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Here are a few manuals and tips about software we use in the CS group. These manuals describe how to use some of the tools


Look at this pages

Cluster use

LAMP vibrations manual

LAMP mol dyn manual

VASP Phonon (phonon calculation)

Download pdf

PHONON user manual 2005

VASP user manual 2005

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Last Modified: Thu Aug 9 11:02:28 2007 by model