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.

VASP	Vienna Ab-initio Simulation Package
AMBER	Assisted Model Building with Energy Refinement
CASTEP	Software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules
Cerius/Material Studio	A 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.
CPMD	Parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics
nMoldyn	interactive analysis program for Molecular Dynamics simulations
Phonon	aAsoftware for calculating phonon dispersion curves, and phonon density spectra of crystals
DL-POLY	A general purpose serial and parallel molecular dynamics simulation package

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

Download pdf manual nMOLDYN johnson manual nMOLDYN-5 official PHONON user manual 2005 VASP user manual 2005

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