Présentation

Open Access

Editorial

Préface p. 1

N. Malikova, M. Plazanet and M. Johnson

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112000

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Editorial

Preface p. 1

N. Malikova, M. Plazanet and M. Johnson

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112001

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Introduction

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Numerical simulations and spectroscopy p. 3

F. Guillaume

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112002

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A guide to statistical physics issues in molecular simulations p. 15

J.-L. Barrat and R. Vuilleumier

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112003

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Electronic Structure, Magnetism and Phonons

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Wavelets for electronic structure calculations p. 33

T. Deutsch and L. Genovese

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112004

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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

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112005

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Numerical simulations and magnetism p. 105

S. Petit

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112006

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Introduction to the theory of lattice dynamics p. 123

M.T. Dove

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112007

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Phonons calculated from first-principles p. 161

K. Parlinski

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112008

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From the Atomic Level Characterisation to Coarse-Grained Descriptions

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Force fields and molecular dynamics simulations p. 169

M.A. González

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112009

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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

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112010

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A comparative thermodynamic and structural investigation of Ge_xTe_(1−x) and Ge_xSb_yTe_(1−x−y) liquid alloys p. 233

C. Otjacques, J.-Y. Raty, J.-P. Gaspard, Y. Tsuchiya and C. Bichara

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112011

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Physics of fluids confined in nanochannels: A shared space for neutrons and simulation p. 247

D. Morineau

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112012

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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

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112013

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Coarse-grained models for macromolecular systems p. 285

V. Hugouvieux

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112014

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Design of New Instruments, Virtual Experiments

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Virtual experiments in a nutshell: Simulating neutron scattering from materials within instruments with McStas p. 303

E. Farhi and P. Willendrup

Published online: 9 juin 2011

DOI: https://doi.org/10.1051/sfn/201112015

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