Département TSN

Theory and Numerical Simulations

Leader: Andrés Saúl


The research activity of the Theory and Numerical Simulation (TSN) department is mainly based on theoretical and numerical simulation aspects applied to solid state physics and materials science.

The TSN department, like CINaM laboratory, is interested in multiple classes of materials for energy (materials for nuclear, thermal energy collection or photovoltaic applications, functional concrete), optical applications (nanoparticles, aggregates and nanotubes) and advanced electronics (semiconductors, oxides, heterostructures for spintronics).
These materials are presented in various topological and structural configurations (single crystals, disordered or non-crystalline media, surfaces and interfaces, nanostructures and nanomaterials, aggregates, multilayers, etc.) which sometimes require the development of multi-scale theoretical and numerical approaches.
TSN conducts fundamental research on the structural, chemical, elastic, kinetic, thermodynamic, electronic, optical and magnetic properties of these materials. Our department covers a wide range of research topics, but these can be grouped into three main themes:

In general, the work of the department can be classified into three groups: (i) close collaborations with experimentalists at CINaM or outside, (ii) pure theoretical work and (iii) methodological and numerical development work.
For numerical computing, we use national resources as well as our own computing cluster with more than 2200 cores.


Théorie et simulation numérique 1



Electrical monitoring of organic crystal phase transition using MoS2 field effect transistor

Ilan Boulet, Simon Pascal, F. Bedu, Igor Ozerov, Alain Ranguis, Thomas Leoni, Conrad Becker, Laurence Masson, Aleksandar Matkovic, Christian Teichert, Olivier Siri, Claudio Attaccalite, Jean-Roch Huntzinger, Matthieu Paillet, Ahmed-Azmi Zahab, Romain Parret

Nanoscale Advances 5:1681-1690 (2023)10.1039/d2na00817c

Composition-dependent chemical ordering predicted in Pt–Ag nanoalloys

Alexis Front, Christine Mottet

Physical Chemistry Chemical Physics 25:8386-8391 (2023)10.1039/d2cp05829d

Compact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metals

Alexandra Goryaeva, Christophe Domain, Alain Chartier, Alexandre Dézaphie, Thomas Swinburne, Kan Ma, Marie Loyer-Prost, Jérôme Creuze, Mihai-Cosmin Marinica

Nature Communications 14:3003 (2023)10.1038/s41467-023-38729-6

Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods

Petr Grigorev, Alexandra Goryaeva, Mihai-Cosmin Marinica, James Kermode, Thomas Swinburne

Acta Materialia 247:118734 (2023)10.1016/j.actamat.2023.118734

First-principles study of luminescence in hexagonal boron nitride single layer: exciton-phonon coupling and the role of substrate

Pierre Lechifflart, Fulvio Paleari, Davide Sangalli, Claudio Attaccalite

Physical Review Materials 7:024006 (2023)10.1103/PhysRevMaterials.7.024006

Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu

Reza Namakian, Dorel Moldovan, Thomas Swinburne

Computational Materials Science 218:111971 (2023)10.1016/j.commatsci.2022.111971

Coherent description of the magnetic properties of SeCuO3 versus temperature and magnetic field

Xavier Rocquefelte, Mirta Herak, Atsushi Miyake, William Lafargue-Dit-Hauret, Helmuth Berger, Masashi Tokunaga, Andres Saúl

Physical Review B 107:054407 (2023)10.1103/PhysRevB.107.054407

L'aven Ménassier retrouvé

Alexandra Rolland, Alexandre Zappelli

Spelunca 5e série:19-25 (2023)

Exciton-Exciton transitions involving strongly bound Frenkel excitons: an ab initio approach

D. Sangalli, M. d'Alessandro, Claudio Attaccalite

Physical Review B 107:205203 (2023)10.1103/PhysRevB.107.205203

Pressure Dependence of Electronic, Vibrational and Optical Properties of wurtzite-Boron Nitride

Martino Silvetti, Claudio Attaccalite, Elena Cannuccia

Physical Review Materials 7:055201 (2023)10.1103/PhysRevMaterials.7.055201

Visualizing screening in noble-metal clusters: static vs. dynamic

Rajarshi Sinha-Roy, Pablo García-González, Xóchitl López-Lozano, Hans-Christian Weissker

Physical Chemistry Chemical Physics (2023)10.1039/D2CP04316E

Magnetoelastic interactions in SrCu2(BO3)2 studied by Raman scattering experiments and first principles calculations

K. Thirunavukkuarasu, G. Radtke, Z. Lu, M. Lazzeri, P. Christianen, M. Ballottin, H. Dabkowska, B. Gaulin, D. Smirnov, M. Jaime, A. Saúl

Physical Review B 107:064410 (2023)10.1103/PhysRevB.107.064410


Interlayer and intralayer excitons in AlN/WS$_2$ heterostructure

Claudio Attaccalite, M. S. Prete, M. Palummo, O. Pulci

Materials 15:8318 (2022)10.3390/ma15238318

Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science

Jacopo Baima, Alexandra Goryaeva, Thomas Swinburne, Jean-Bernard Maillet, Maylise Nastar, Mihai-Cosmin Marinica

Physical Chemistry Chemical Physics https://doi.org/10.1039/D2CP01917E (2022)10.1039/D2CP01917E

Rashba-like physics in condensed matter

Gustav Bihlmayer, Paul Noël, Denis Vyalikh, Evgueni Chulkov, Aurélien Manchon

Nature Reviews Physics 4:642-659 (2022)10.1038/s42254-022-00490-y

Topological aspects of antiferromagnets

V Bonbien, Fengjun Zhuo, A Salimath, O Ly, A Abbout, A Manchon

Journal of Physics D: Applied Physics 55:103002 (2022)10.1088/1361-6463/ac28fa

Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties

Simone Brozzesi, Claudio Attaccalite, Francesco Buonocore, Giacomo Giorgi, Maurizia Palummo, Olivia Pulci

Nanomaterials 12:2118 (2022)10.3390/nano12122118

Ion Specificity of Confined Ion–Water Structuring and Nanoscale Surface Forces in Clays

Francis Dragulet, Abhay Goyal, Katerina Ioannidou, Roland J.-M. Pellenq, Emanuela del Gado

Journal of Physical Chemistry B 126:4977-4989 (2022)10.1021/acs.jpcb.2c01738

How chemical defects influence the charging of nanoporous carbon supercapacitors

Romain Dupuis, Pierre-Louis Valdenaire, Roland J.-M. Pellenq, Katerina Ioannidou

Proceedings of the National Academy of Sciences of the United States of America 119 (2022)10.1073/pnas.2121945119

Melting properties of Ag x Pt 1− x nanoparticles

Alexis Front, Djahid Oucheriah, Christine Mottet, Hakim Amara

Faraday Discussions (2022)10.1039/d2fd00116k

Optically Triggered Néel Vector Manipulation of a Metallic Antiferromagnet Mn2Au under Strain

Vladimir Grigorev, Mariia Filianina, Yaryna Lytvynenko, Sergei Sobolev, Amrit Raj Pokharel, Amon Lanz, Alexey Sapozhnik, Stanisalv Bodnar, Armin Kleibert, Petr Grigorev, Yurii Skourski, Mathias Kläui, Hans-Joachim Elmers, Martin Jourdan, Jure Demsar

ACS Nano (2022)10.1021/acsnano.2c07453

Unified formulation of interfacial magnonic pumping from noncollinear magnets

Virgile Guemard, Aurelien Manchon

Physical Review B 105:054433 (2022)10.1103/PhysRevB.105.054433

Relief and paleoenvironmental conditions during the mid-late Miocene in the French Western Alps (Dévoluy Massif) revealed by Obiou cave deposits

Marianna Jagercikova, François Lemot, Pierre Valla, Speranta - Maria Popescu, Séverine Fauquette, Jean-Pierre Suc, Amandine Sartégou, Pieter van Der Beek, Ludovic Mocochain, Alexandre Zappelli

Karstologia Mémoires 25:63-66 (2022)

Excitons under strain: light absorption and emission in strained hexagonal boron nitride

Pierre Lechifflart, Fulvio Paleari, Claudio Attaccalite

SciPost Physics 12:145 (2022)10.21468/SciPostPhys.12.5.145

Unconventional Spin Pumping and Magnetic Damping in an Insulating Compensated Ferrimagnet

Yan Li, Dongxing Zheng, Bin Fang, Chen Liu, Chenhui Zhang, Aitian Chen, Yinchang Ma, Ka Shen, Haoliang Liu, Aurelien Manchon, Xixiang Zhang

Advanced Materials 34:2200019 (2022)10.1002/adma.202200019

Current-induced self-switching of perpendicular magnetization in CoPt single layer

Liang Liu, Chenghang Zhou, Tieyang Zhao, Bingqing Yao, Jing Zhou, Xinyu Shu, Shaohai Chen, Shu Shi, Shibo Xi, Da Lan, Weinan Lin, Qidong Xie, Lizhu Ren, Zhaoyang Luo, Chao Sun, Ping Yang, Er-Jia Guo, Zhili Dong, Aurelien Manchon, Jingsheng Chen

Nature Communications 13:3539 (2022)10.1038/s41467-022-31167-w

Rashba–Edelstein Effect in the h‐BN Van Der Waals Interface for Magnetization Switching

Qidong Xie, Weinan Lin, Jinghua Liang, Hengan Zhou, Moaz Waqar, Ming Lin, Siew Lang Teo, Hao Chen, Xiufang Lu, Xinyu Shu, Liang Liu, Shaohai Chen, Chenghang Zhou, Jianwei Chai, Ping Yang, Kian Ping Loh, John Wang, Wanjun Jiang, Aurelien Manchon, Hongxin Yang, Jingsheng Chen

Advanced Materials 34:2109449 (2022)10.1002/adma.202109449

High-efficiency magnon-mediated magnetization switching in all-oxide heterostructures with perpendicular magnetic anisotropy

Dongxing Zheng, Jin Lan, Bin Fang, Yan D Li, Chen Liu, J. Omar Ledesma-Martin, Yan Wen, Peng Li, Chenhui Zhang, Yinchang Ma, Ziqiang Qiu, Kai Liu, Aurelien Manchon, Xixiang Zhang

Advanced Materials 34:2203038 (2022)10.1002/adma.202203038



  • A quick dive in the grain boundary universe

    Carolina Baruffi (École Polytechinique Fédérale de Lausanne), 24 Octobre 2022, 11h Salle Kern.

  • Functional Materials by Desing : Developing Treasure Maps with Quantum Chemistry

    M. Wuttig (RWTH Aachen University of Technology, Germany), 6 Octobre 2022, 11h Salle Kern.

  • Mobility of gated TMDs as a function of valley profile

    Thibaut Sohier (Laboratoire Charles Coulomb (L2C), 16 Septembre 2022, 11h Salle Kern.

  • Amorphous 2D Materials for Applications in Nanoelectronics and Neuromorphic Computing

    Stéphane Roche (ICN2, Barcelone) 16 juin 2022, 14h Salle Kern

  • Growth kinetics of individual carbon nanotubes studied by in situ optical microscopy

    Vladimir PIMONOV 15 Decembre 2021.

  • The Physics Surrounding the Intrinsic Nonlinear Hall Effect

    Diego Garcia Ovalle (CINaM) 30 juin 2022, (online)

  • Vacancy mediated formation of the omega phase in bcc Ti and Zr metals through ab initio calculations

    Sally Issa (CINaM) 30 juin 2022, (online)

  • In search of High temperature multiferroics

    Julien Leveque (CINaM) 22 juin 2022, (online)

  • Apprentissage statistique pour la détermination de l'indice chiral des nanotubes de carbone dans les images HRTEM

    Daniel FÖRSTER (CINaM ), 25 février 2020, 10h30 salle R2

  • Time-dependent transport in nanosystems interacting with light

    Fabienne MICHELINI (IM2NP, Aix-Marseille Université), 28 janvier 2020

  • Transition d'échelle entre fibre végétale et composite UD : propagation de la variabilité et des non-linéarités

    Alessandra Del Masto(IRSN / CINaM ), 28 janvier 2020

  • Ab initio study of photo-responsive metal-organic frameworks for an efficient carbon capture

    Kshirsagar Aseem Rajan (CNRS / SIMaP Grenoble ), 21 janvier 2020

  • Phase Change Materials : Characterisation and implications of "Metavalent" Bondinghe intrinsic dimension of the data and its use

    J.Y. Raty (Université de Liège ), 2 décembre 2019

  • (Bio)chemical reactions across soft fluctuating surfaces: from statistical mechanics to cell biology and back

    K. Sengupta (CINaM), 22 octobre 2019

  • Local yield stress statistics in model amorphous solids

    S. Patinet (PMMH, ESPCI Paris), 11 septembre 2019

  • On the origin of line-tension in the core of a dislocation

    M. Boleininger (Culham Centre for Fusion Energy, UK) , 9 septembre 2019

  • Nanostructured materials for optoelectronics

    B. Sciacca (CINaM), 25 juin 2019

  • Floating catalyst chemical vapor deposition (FC-CVD) synthesis of conductive SWNT thin films for flexible electronics applications

    Esko I. Kauppinen (Aalto University School of Science, Department of Applied Physics, Finlande), 5 mai 2019

  • Solid/Liquid Interfaces: Structure, dynamics and spectroscopy

    Marialore Sulpizi (Johannes Gutenberg University Mainz, Germany), 23 avril 2019

  • Theoretical spectroscopy for solids

    Arjan Berger (Laboratoire de Chimie et Physique Quantiques, Université Paul Sabatier, Toulouse), 12 avril 2019

  • Spin-Orbit Physics at Magnetic Interfaces

    Aurelien Manchon (King Abdullah University of Science and Technology -KAUST-, Saudi Arabia), 10 avril 2019

  • Durée de vie du phonon et propriétés thermiques dans le graphène irradié : un traitement exact du désordre

    Georges Bouzerar (Institut Lumière Matière, Université Lyon 1), 9 avril 2019

  • Hydrogène, surfaces, nano et micro-vides dans les matériaux pour la fusion nucléaire: Etude DFT, modèles thermodynamiques, comportement macroscopique

    Yves Ferro (PIIM, Marseille), 20 mars 2019

  • The silver route to high-Tc superconductivity

    José Lorenzana (Istituto dei Sistemi Complessi, CNR, La Sapienza, Roma), 19 mars 2019

  • Zwitterionic Quinones : an Unprecedented Class of Coupled Polymethines

    Simon Pascal (CINaM), 26 février 2019

  • Synthèse d’une bicouche de silice pour la modélisation de zéolithes - Etude des défauts de la surface de Cu2O(100)

    Héloïse Tissot (CINaM), 19 février 2019

  • Ab-initio methods for electronic spectroscopy : Applications to bulk and layered semiconductors

    Lorenzo Sponza (LEM, Onera-CNRS, Châtillon), 5 février 2019

  • Stratégies autonomes, guidées par une incertitude quantifiée, pour la construction de modèles mésoscopiques à partir des simulations atomiques

    Tom Swinburne (CINaM), 22 janvier 2019

  • Soutenance de thèse : Modélisation de nanoalliages à base de Pt : Co-Pt, système emblématique de l’ordre, et Pt-Ag, système hybride entre ordre et démixtion

    Alexis Front (CINaM), 20 décembre 2018

  • Modélisation à l’échelle atomique du système Fe-Al-Mn-C à l’aide de modèles de paires et de calculs thermodynamiques

    Rémy Besson (UMET, Université de Lille, Villeneuve d’Ascq), 18 décembre 2018

  • Soutenance de thèse : Caractérisation de l’ordre chimique interstitiel des hydrures de zirconium à l’aide d’un modèle d’Ising effectif dérivé des liaisons fortes

    Paul Eymeoud (CINaM), 17 décembre 2018

  • Simulation of fast and ultrafast structural changes in solids and biomolecules upon interaction with light

    Martin Garcia (Universität Kassel, Germany), 4 décembre 2018

  • Spectroscopie Raman des polymères de coordination Nickel/quinone

    Romain Parret (CINaM), 6 novembre 2018

  • Advanced engineering materials with tailored functionality at the nanoscale : Insights from computer simulations & nanoscale experiments

    Christian Brandl (KIT, Karlsruhe, Germany), 6 septembre 2018

  • Surface energies of bimetallic nanoparticles : size and composition effects

    Hakim Amara (LEM, CNRS-Onera, Châtillon), 19 juin 2018

  • Virgin martensite in Fe-Ni-C alloys : low-temperature and spinodal decomposition

    Philippe Maugis (IM2MP, Marseille), 12 juin 2018

  • Computational study of free and oxyde-supported Au-Rh and Pd-Ir nanocatalysts

    Roy L. Johnston (University of Birmingham, UK ), 5 juin 2018

  • Spectroscopie théorique d’agrégats de métaux nobles (soutenance HDR)

    Hans-Christian Weissker (CINaM), 4 juin 2018

  • Utilisation des méthodes de champs de phases en métallurgie physique

    Héléna Zapolsky (GPM, Rouen), 30 mai 2018

  • Étude thermodynamique et mécanique des alliages à haute entropie basés sur le système CoCrFeMnNi

    Guillaume Bracq (ICMPE, Thiais), 4 mai 2018

  • Aller ou non vers l’équilibre dans les nano-alliages ?

    Pascal Andréazza (ICMN, Orléans), 19 avril 2018

  • Modeling of plasma surface interactions

    Ning Ning (PIIM, Marseille), 9 avril 2018

  • The importance of geometry to predicting properties of metallic nanoparticles

    Francesca Baletto (King’s College, London, England), 26 mars 2018

  • Descriptions Théoriques des Structures Electroniques

    Vincent Robert (Laboratoire de Chimie Quantique, Strasbourg), 23 mars 2018

  • Invisible excitations in hexagonal boron nitride

    Claudio Attaccalite (CINaM), 20 février 2018

  • Soutenance de thèse : "Propriétés optiques d’agrégats de métaux nobles"

    Rajarshi Sinha Roy (CINaM), 19 janvier 2018

  • Size effects in physically prepared metal nanoparticles

    Matthias Hillenkamp (Institut Lumière Matière, Université Claude Bernard Lyon 1), 18 janvier 2018


Institutions providing financial support

Centre National de la Recherche ScientifiqueAgence Nationale de la RechercheUnion Européene

Non exhaustive list of our scientific grants
  • ANR DAPREDIS (2024-2028)

    Data-driven prediction of dislocation plasticity
    T. Swinburne

  • European Innovative Council (EIC Pathfinder Open) OBELIX (2024-2028)

    Orbitronics for Innovative Electronics.
    A. Manchon (PI), A. Saul

  • ANR NEXT (2024-2027)

    Magnetic exchange in 2D materials.
    A. Manchon

  • Aix-Marseille Institut d’Excellence program FRICTION (2024-2027)

    Ferroelectric Rashba semiconductors for spin orbitronics.
    A. Manchon, A. Saul, F. Cheynis (PI)

  • Aix-Marseille Institut d’Excellence program INDIGENA (2024-2027)

    Interfacial Design of Optical High-Harmonic Generation
    A. Manchon (Co-PI), C. Attacalitte, F. Leroy (Co-PI), F. Cheynis (Co-PI)

  • Ministry of Higher Education and Research (MESRI) PEPR SPIN (2023-2029)

    Interfacial Design of Optical High-Harmonic Generation
    A. Manchon, V. Cros (Co-PI), L. Prejbeanu (Co-PI)

  • ANR HEBUTERNE(2023-2027)

    Helium bubble formation in tungsten: from nanoscience understanding to macroscale impact
    T. Swinburne Elodie BERNARD (PI), Fred Leroy.

  • ANR COLIBRI (2023-2026)

    CorreLated photoemIssion spectra from the three-body Green’s functIon
    C. Attaccalite

  • ANR YOSEMITE (2023-2026)

    High entropy alloys nanoparticles for unique mechanical properties
    C. Varvenne, T. Swinburne, C. Mottet

  • ANR Superzic (2023-2026)

    Super réseau sur graphène induit par auto-assemblage de zwitterions
    A. Manchon

  • CRG (2022-2025)

    Synthetic topological matter in electric circuit networks
    A. Manchon

  • FLAG-ERA MNEMOSYN (Graphene Flagship) (2022-2025)

    2D MagNEtic meMOries: Scalable growth and hYbrid electrical operatioN
    A. Manchon

  • ANR SCHNAPSS (2021-2026)

    Single NanoAlloy Particle Structure and Spectroscopy
    H. Weissker

  • ANR SOHYPE (2021-2024)

    Systèmes Optiques HYbrides Pilotés Electriquement
    R. Parret, C. Attaccalite, V. Tishkova

  • ANR DARWIN (2021-2024)

    Boosting the chiral selectivity of nanotube growth by directed evolution
    C. Bichara

  • ANR ORION (2020-2025)

    Orbitronique des structures non-centrosymmetriques
    A. Manchon, A. Saul

  • A*Midex (2020-2023)

    Realistic quantum transport simulations for disruptive nanoelectronics
    A. Manchon

  • ANR MeMoPas (2020-2023)

    Mesoscale models from massively parallel atomistic simulations: uncertainty driven, self-optimizing strategies for crystalline materials
    T. Swinburne, C. Varevenne, C. Mottet, G. Treglia

  • ANR HTHPCM (2020-2023)

    High-temperature & high-polarization cuprate multiferroics
    A. Saul, A. Zappelli

  • ANR GIANT (2019-2022)

    Sélectivité durant la croissance et application des nanotubes de carbone monoparoi
    C. Bichara

  • ANR CoCoA (2019-2022)

    Controlled Computation of Point Defect Characteristics in High Entropy Alloys
    C. Varvenne, G. Tréglia

  • ANCRE PotEmQuIn (2019-2020)

    Potentiels semi-empiriques avec quantification d'incertitudes
    F. Ribeiro, G. Treglia, C. Varvenne

  • Accord spécifique de collaboration IRSN/CINaM (2018-2020)

    Vieillissement des aciers austénitiques: modélisation atomistique de la ségrégation cinétique
    G. Tréglia

  • ANR SESAME (2016-2019)

    Impact of SizE and StrAin on crystallization of chalcogenides for the ultimate scaling of phase change Memories
    C. Bichara

  •  Projet NEEDS-CNRS (Nucleaire, Energie,  Environnement, Dechets et Societe). (2016–2017)

    Cement Radiolysis : reaction mechanisms.
    A. Saul, S. Le Caer (PI).

  • Accord spécifique de collaboration IRSN/CINaM (2015-2018)

    Modélisation atomistique de la fragilisation des gainages combustibles nucléaires par les hydrures
    G. Tréglia

  • ANR FIT SPRINGS (2014-2017)

    Des Transitions Individuelles aux Résonances Plasmon de Surface dans les Agrégats d'Or et d'Argent 
    H. Weissker

  • ANR SYNAPSE (2014-2017)

    Synthèse de nanotubes à propriétés spécifiques
    C. Bichara

  • Projet Européen (2013–2018)

    Graphene Flagship
    C. Bichara, C. Attaccalite

  • ANR SIZHYP (2013–2018)

    Influence de la contrainte appliquée sur la précipitation des hydrures de zirconium
    G. Tréglia

  • Projet Européen IRENA (2013–2017)

    Indium REplaced by carbon Nanotube thin films
    C . Bichara

  • ANR TEAM (2012-2015)

    New functionalities of tellurium based amorphous materials 
    C. Bichara

  • Accord spécifique de collaboration IRSN/CNRS et Bourse Doctorale Région PACA/entreprise (2011-2014)

    Fragilisation des gainages combustibles nucléaires par les hydrures : études par des approches atomistiques
    G. Tréglia

  • ANR SOS Nanotubes (2010-2013)

    Selective and Optimized Synthesis of Nanotubes
    C. Bichara

  • ANR SimNanA (2009-2011)

    Simulations numériques de Nanoalliages ou Alliages bimétalliques de dimension réduite : des surfaces aux agrégats
    C. Mottet

  • Convention de partenariat, contrat de thèse IRSN/CNRS-CINAM/AREVA (2009-2015)

    Comportement des bulles de gaz intragranulaire dans les combustibles UO2: modélisation par des approches semi-empiriques
    G. Tréglia

  • ANR SUD (2009 - 2011)

    Spintronique à Une Dimension
    A. Saul, M. Viret (PI)

  • ANR (2009 - 2011)

    Dewetting of solid film
    A. Saul, G. Trèglia, F. Leroy (PI)

  • PICS with Universidad de San Martin (Argentine) (2009 - 2011)

    Structure, magnetic and electronic properties of transition metals and their oxides
    A. Saul

  • ANR SODELOS (2008-2011)

    Simulation et optimisation d’electrolytes organiques pour supercondensateurs 
    R. Pellenq

  • ANR (2006 - 2008)

    Atomistic simulation of the SiGe system
    G. Trèglia, A. Saul, P. Pochet (PI)

  • ANR OSiGe_SIM (2006 - 2008)

    Self ordering of epitaxial films
    A. Saul, O. Pierre-Louis (PI)

  • Université de la Méditerranée. (2004 - 2007)

    Structure, morphology and magnetism of low dimensional systems
    Andres Saul

  • PICS with Argentine Atomic Energy Commission (2004 - 2006)

    Structure, morphology and magnetism of low dimensional systems
    A. Saul, Hugues Dreysse (PI)

  • ECOS-SECYT with Argentine Atomic Energy Commission (2004 - 2006)

    Structure, magnetic and electronic properties of bimetallic nanostructures
    A. Saul

  • European Program FORUM-FIB (2001 -2003)

    Fabrication of SiGe based memory
    A. Saul, I. Berbezier (PI)

  • ECOS-SECYT with Instituto Balseiro (Bariloche, Argentine) (1998 - 2001)

    Study of the morphology and electronic structure of metallic and semiconducting surfaces
    A. Saul, G. Treglia

  • CNRS-CONICET with the Argentine Atomic Energy Commission (1998 - 2000)

    Self-diffusion on the Si(100) surface
    A. Saul


Théorie et simulation numérique 3

Scientific computing center

The department owns a computer cluster hosted in a shared room of the Aix-Marseille University at the Luminy campus. This computing resource can be used by any person of CINaM and it is also open to our collaborators outside the lab.

Nearly 2300 computing cores distributed over 100 machines are available to run scientific codes in sequential or parallel mode.

The codes are developed internally or use reference codes in our areas of predilection.










  • Ludger Wirtz  (University of Luxembourg)


United Kingdom






  • Dr Stéphan DUBAS (Polymer Science group, The Petroleum and Petrochemical College Chulalongkorn University, Bangkok)


  • Adnène Dhouib, Myriam Sansa, Abdelhay Zaïr (Université de Tunis)
  • Moncef Said (Laboratoire de la Matière Condensée et Nanosciences, Faculté des Sciences de Monastir)

Saudi Arabia


  • Eugene Rabkin (Technion, Haifa)


United States

Scientific Networks

Groupements De Recherche