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



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

J.Phys.D 55:103002 (2022)

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

Nonlinear optical response of ferroelectric oxides: First-principles calculations within the time and frequency domains

Christof Dues, Marius J Müller, Sangam Chatterjee, Claudio Attaccalite, Simone Sanna

Physical Review Materials 6:065202 (2022)10.1103/PhysRevMaterials.6.065202

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

Tetraphenyl Tetrel Molecules and Molecular Crystals: From Structural Properties to Nonlinear Optics

Kevin Eberheim, Christof Dues, Claudio Attaccalite, Marius Müller, Sebastian Schwan, Doreen Mollenhauer, Sangam Chatterjee, Simone Sanna

Journal of Physical Chemistry C 126:3713-3726 (2022)10.1021/acs.jpcc.1c10107

Melting properties of Ag x Pt 1− x nanoparticles

Alexis Front, Djahid Oucheriah, Christine Mottet, Hakim Amara

Faraday Discussions (2022)10.1039/d2fd00116k

Trends of chemical ordering in Pt-based nanoalloys

Alexis Front, Christine Mottet

Theoretical Chemistry Accounts: Theory, Computation, and Modeling 141:2 (2022)10.1007/s00214-021-02861-7

Unconventional Robust Spin-Transfer Torque in Noncollinear Antiferromagnetic Junctions

Srikrishna Ghosh, Aurelien Manchon, Jakub Železný

Physical Review Letters 128:097702 (2022)10.1103/PhysRevLett.128.097702

Unified formulation of interfacial magnonic pumping from noncollinear magnets

Virgile Guemard, Aurelien Manchon

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

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

Current-Induced Magnetization Switching Across a Nearly Room-Temperature Compensation Point in an Insulating Compensated Ferrimagnet

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

ACS Nano 16:8181-8189 (2022)10.1021/acsnano.2c01788

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

Theoretical study of the magnetic properties of the CoCu2O3 compound

Julien Lévêque, Elisa Rebolini, Marie-Bernadette Lepetit, Andrés Saúl

Physical Review B 106:224402 (2022)10.1103/PhysRevB.106.224402

Orbital Hall effect in crystals: Interatomic versus intra-atomic contributions

Armando Pezo, Diego García Ovalle, Aurélien Manchon

Physical Review B 106:104414 (2022)10.1103/PhysRevB.106.104414

Reaction–drift–diffusion models from master equations: application to material defects

Thomas Swinburne, Danny Perez

Modelling and Simulation in Materials Science and Engineering 30:034004 (2022)10.1088/1361-651X/ac54c5

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

Effect of magnetism on the atomic structure and properties of Σ5 grain boundaries in fcc Fe and fcc Ni

Abdelhay Zaïr, Myriam Sansa, Adnène Dhouib, Fabienne Ribeiro, G. Tréglia

Acta Materialia 226:117636 (2022)10.1016/j.actamat.2022.117636

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

Magnonic Metamaterials for Spin-Wave Control with Inhomogeneous Dzyaloshinskii–Moriya Interactions

Fengjun Zhuo, Hang Li, Zhenxiang Cheng, Aurélien Manchon

Nanomaterials 12:1159 (2022)10.3390/nano12071159


Control of spin–charge conversion in van der Waals heterostructures

Regina Galceran, Bo Tian, Junzhu Li, Frédéric Bonell, Matthieu Jamet, Céline Vergnaud, Alain Marty, Juan Sierra, Marius Costache, Jose García, Stephan Roche, Sergio Valenzuela, Aurélien Manchon, Xixiang Zhang, Udo Schwingenschlögl

APL Materials 9:100901 (2021)10.1063/5.0054865



  • 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 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 2000 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