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Computing for Science

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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Meetings & Workshops

JDN 18 - Neutrons and Simulations


In 2010, at the 18th annual meeting (JDN18) of the French neutron scattering society, a summer school was held on the theme of 'neutrons and simulations', reflecting the growing use in neutron scattering work of numerical methods like molecular and lattice dynamics, based on density functional theory and classical force fields.

Following the school, a set of 14 articles has been published (in ENGLISH), which is freely available at http://www.neutron-sciences.org/index.php?option=com_toc&url=/articles/sfn/abs/2011/01/contents/contents.html

You may find these articles to be useful in your neutron scattering and numerical work and they can be downloaded from the web site (above).

There are now about a dozen volumes in this neutron scattering collection, all being freely available, the articles being in French (mainly) and English.

Natalie Malikova, Marie Plazanet, Mark Johnson

JDN 18 - Neutrons et Simulations


Rémuzat, Drôme Provençale, France,         04-08 Juin 2010
M. Johnson, N. Malikova and M. Plazanet (Eds.)


Editorial



Préface


p. 1

N. Malikova, M. Plazanet et M. Johnson
DOI: 10.1051/sfn/201112000






Preface


p. 1

N. Malikova, M. Plazanet et M. Johnson
DOI: 10.1051/sfn/201112001






Introduction


 

Numerical simulations and spectroscopy


p. 3

F. Guillaume
DOI: 10.1051/sfn/201112002






A guide to statistical physics issues in molecular simulations


p.15

J.-L. Barrat and R. Vuilleumier
DOI: 10.1051/sfn/201112003






Electronic Structure, Magnetism and Phonons



Wavelets for electronic structure calculations


p. 33

T. Deutsch and L. Genovese
DOI: 10.1051/sfn/201112004






Introduction to the density functional formalism and some illustrative
applications to magnetism


p. 77

M. Zbiri, M. Johnson, H. Schober, S. Rols, N. Qureshi, S. Clarke and R. Mittal
DOI: 10.1051/sfn/201112005






Numerical simulations and magnetism


p. 105

S. Petit
DOI: 10.1051/sfn/201112006






Introduction to the theory of lattice dynamics


p. 123

M.T. Dove
Publié en ligne : 9 Juin 2011
DOI: 10.1051/sfn/201112007






Phonons calculated from first-principles


p. 161

K. Parlinski
DOI: 10.1051/sfn/201112008






From the Atomic Level Characterisation to Coarse-Grained Descriptions



Force fields and molecular dynamics simulations


p. 169

M.A. González
DOI: 10.1051/sfn/201112009






nMoldyn - Interfacing spectroscopic experiments, molecular dynamics
simulations and models for time correlation functions


p. 201

V. Calandrini, E. Pellegrini, P. Calligari, K. Hinsen and G.R. Kneller
DOI: 10.1051/sfn/201112010






A comparative thermodynamic and structural investigation of GexTe1-x and GexSbyTe1-x-y liquid alloys 


p. 233

C. Otjacques, J.-Y. Raty, J.-P. Gaspard, Y. Tsuchiya and C. Bichara
DOI: 10.1051/sfn/201112011






Physics of fluids confined in nanochannels: A shared space for neutrons and simulation


p. 247

D. Morineau
DOI: 10.1051/sfn/201112012






Experiments – Simulations – Theories: Multiscale approaches for solutions


p. 263

J.-F. Dufrêche, N. Malikova, M. Jardat, G. Mériguet, E. Dubois, B. Rotenberg, V. Marry, J. Molina and P. Turq
DOI: 10.1051/sfn/201112013






Coarse-grained models for macromolecular systems


p. 285

V. Hugouvieux
DOI: 10.1051/sfn/201112014






Design of New Instruments, Virtual Experiments



Virtual experiments in a nutshell: Simulating neutron scattering from materials within instruments with McStas


p. 303

E. Farhi and P. Willendrup
DOI: 10.1051/sfn/201112015




McStas Meetings

Here is a list of somme meetings that took place at ILL, involving McStas

  • [11 November 1999] minute (by RG). Thinking of a McStas team at ILL
  • [31 January    2000] SINS ILL Workshop about Monte Carlo Simulation of neutron spectrometers. McStas v1.2
  • [24 Jan 2001] Workshop on McStas has taken place at Risoe,Denmark January 24-27, 2001. Organized by <kim.lefmann(at)risoe.dk>. See announcement mail, the programme, participants and workshop breakthrough
  • [20 March 2002] The 'Simulation of Neutron Spectrometers' using Monte carlo packages (SINS-II) workshop was organized at ILL.Talk proceedings.


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