Département TSN

Theory and Numerical Simulations

Leader: Andrés Saúl


The activity of the "Theory and Numerical Simulation" department focuses on the study of systems reduced size: surfaces, interfaces, nanostructures (aggregates, wires, nanotubes,...) free, supported or obtained by confinement in porous matrices.

It aims to describe through realistic models, from the atomic to the mesoscopic scale, the structure and electronic, thermodynamic and dynamic properties of these systems.

We are also interested in disordered three-dimensional environments and systems of industrial or geological interest for which the nanoscale is relevant for understanding or use.

This topological and structural variety is coupled with a diversity in the chemical nature of the systems studied: metals, semiconductors, oxides, carbon-based compounds,…

The main modelling tools used are the calculation of the electronic structure and total energy by ab-initio or semi-empirical methods, "atomistic" numerical simulation (Molecular Dynamics or Monte Carlo), as well as analytical developments.

The department works on its own subjects, in close collaboration with experimenters, at CINaM or outside, as well as with other theoreticians in France and abroad.

Théorie et simulation numérique 1



Trends of chemical ordering in Pt-based nanoalloys

Christine Mottet, Alexis Front

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


Piezomagnetic switching and complex phase equilibria in uranium dioxide

Daniel Antonio, Joel Weiss, Katherine Shanks, Jacob Ruff, Marcelo Jaime, Andrés Saúl, T D Swinburne, Myron Salamon, Keshav Shrestha, Barbara Lavina, Daniel Koury, Sol Gruner, David Andersson, Christopher Stanek, Tomasz Durakiewicz, James Smith, Zahirul Islam, Krzysztof Gofryk

Communications Materials 2 (2021)10.1038/s43246-021-00121-6

Ellipsometry Study of Hexagonal Boron Nitride using Synchrotron Radiation: Transparency Window in the Far‐UVC

Luis Artús, Martin Feneberg, Claudio Attaccalite, James Edgar, Jiahan Li, Rüdiger Goldhahn, Ramon Cuscó

Advanced Photonics Research 2000101 (2021)10.1002/adpr.202000101

Interstitialcy-based reordering kinetics of Ni 3 Al precipitates in irradiated Ni-based super alloys

Keyvan Ferasat, Peyman Saidi, T D Swinburne, Mark Daymond, Zhongwen Yao, Laurent Karim Béland

Materialia 19:101180 (2021)10.1016/j.mtla.2021.101180

Ordering Frustration in Large-Scale Co–Pt Nanoalloys

Alexis Front, Christine Mottet

Journal of Physical Chemistry C 125:16358-16365 (2021)10.1021/acs.jpcc.1c05701

Stress effect on segregation and ordering in Pt–Ag nanoalloys

Alexis Front, Christine Mottet

Journal of Physics: Condensed Matter 33:154006 (2021)10.1088/1361-648X/abe07a

Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W

Alexandra Goryaeva, Julien Dérès, Clovis Lapointe, Petr Grigorev, T D Swinburne, James Kermode, Lisa Ventelon, Jacopo Baima, Mihai-Cosmin Marinica

Physical Review Materials 5:103803 (2021)10.1103/PhysRevMaterials.5.103803

The physics of cement cohesion

Abhay Goyal, Ivan Palaia, Katerina Ioannidou, Franz-Josef Ulm, Henri van Damme, Roland J.-M. Pellenq, Emmanuel Trizac, Emanuela del Gado

Science Advances 7:eabg5882 (2021)10.1126/sciadv.abg5882

Découverte et étude de remplissages karstiques allochtones d’âge miocène dans l’Obiou (Dévoluy, Alpes françaises) Implications géomorphologiques et paléogéographiques

Marianna Jagercikova, Ludovic Mocochain, A.-E. Lebatard, D.L. Bourles, L. Leanni, Amandine Sartégou, Alexandre Zappelli


Radioactive decay of $\mathrm {{}^{90}Sr}$ in cement: a non-equilibrium first-principles investigation

Jorge Kohanoff, Alfredo Correa, Gleb Gribakin, Conrad Johnston, Andrés Saúl

The European Physical Journal D : Atomic, molecular, optical and plasma physics 75 (2021)10.1140/epjd/s10053-021-00202-8

Potential room-temperature multiferroicity in cupric oxide under high pressure

William Lafargue-Dit-Hauret, Daniel Braithwaite, Andrew D. Huxley, Tsuyoshi Kimura, Andrés Saúl, Xavier Rocquefelte

Physical Review B 103:214432 (2021)10.1103/PhysRevB.103.214432

On-surface chemistry using local high electric fields

Thomas Leoni, Tony Lelaidier, Anthony Thomas, Alain Ranguis, Olivier Siri, Claudio Attaccalite, Conrad Becker

Nanoscale Advances 3:5565-5569 (2021)10.1039/d1na00383f

Nonreciprocal charge transport up to room temperature in bulk Rashba semiconductor α-GeTe

Yan Li, Yang Li, Peng Li, Bin Fang, Xu Yang, Yan Wen, Dong-Xing Zheng, Chen-Hui Zhang, Xin He, Aurelien Manchon, Zhao-Hua Cheng, Xi-Xiang Zhang

Nature Communications 12:540 (2021)10.1038/s41467-020-20840-7

Dephasing of Transverse Spin Current in Ferrimagnetic Alloys

Youngmin Lim, Behrouz Khodadadi, Jie-Fang Li, Dwight Viehland, Aurelien Manchon, Satoru Emori

Physical Review B (2021)10.1103/PhysRevB.103.024443

Theoretical study of the magnetic properties of BaNiF4

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

The European Physical Journal B: Condensed Matter and Complex Systems 94:214 (2021)10.1140/epjb/s10051-021-00225-5

Phase diagram of brittle fracture in the semi-grand-canonical ensemble

T. Mulla, S. Moeini, Katerina Ioannidou, Roland J.-M. Pellenq, F.-J. Ulm

Physical Review E 103 (2021)10.1103/PhysRevE.103.013003

Anharmonic effect on the thermally activated migration of {101̄2} twin interfaces in magnesium

Yuji Sato, T D Swinburne, Shigenobu Ogata, David Rodney

Materials Research Letters 9:231-238 (2021)10.1080/21663831.2021.1875079

Tuning the Direct and Indirect Excitonic Transitions of h -BN by Hydrostatic Pressure

Alfredo Segura, Ramon Cuscó, Claudio Attaccalite, Takashi Taniguchi, Kenji Watanabe, Luis Artús

Journal of Physical Chemistry C 125:12880-12885 (2021)10.1021/acs.jpcc.1c02082

Crucial Role of Conjugation in Monolayer-Protected Metal Clusters with Aromatic Ligands: Insights from the Archetypal Au$_{144}$L$_{60}$ Cluster Compounds

Rajarshi Sinha-Roy, Xóchitl López-Lozano, Robert Whetten, H.C. Weissker

Journal of Physical Chemistry Letters 12:9262-9268 (2021)10.1021/acs.jpclett.1c02597

Optical properties of Ag$_{29}$(BDT)$_{12}$(TPP)$_4$ in the VIS and UV and influence of ligand modeling based on real-time electron dynamics

Rajarshi Sinha-Roy, Xóchitl López-Lozano, Robert Whetten, H.C. Weissker

Theoretical Chemistry Accounts: Theory, Computation, and Modeling 140 (2021)10.1007/s00214-021-02783-4

Accelerated molecular dynamics simulations of dislocation climb in nickel

T D Swinburne, Lauren Fey, Anne Marie Z. Tan, Thomas Swinburne, Danny Perez, Dallas Trinkle

Physical Review Materials 5 (2021)10.1103/PhysRevMaterials.5.083603

Uncertainty and anharmonicity in thermally activated dynamics

T D Swinburne

Computational Materials Science 193:110256 (2021)10.1016/j.commatsci.2020.110256

Age, duration and mineral markers of magma interactions in the deep crust: an example from the Pyrenees

Daniel Vielzeuf, Jean-Louis Paquette, J. Clemens, G. Stevens, Abdelmouhcine Gannoun, K. Suchorski, A. Saúl

Contributions to Mineralogy and Petrology 176 (2021)10.1007/s00410-021-01789-2


Tunable magnetic anisotropy in Cr–trihalide Janus monolayers

Rehab Albaridy, Aurelien Manchon, Udo Schwingenschlögl

Journal of Physics: Condensed Matter 32:355702 (2020)10.1088/1361-648x/ab8986

Two-Dimensional Electron Gas at Spinel/Perovskite Interface: Suppression of Polar Catastrophe by an Ultrathin Layer of Interfacial Defects

Junfeng Ding, Jianli Cheng, Fatih Dogan, Yangyang Li, Weinan Lin, Yinbang Yao, Aurelien Manchon, Kesong Yang, Tom Wu

ACS Applied Materials & Interfaces (2020)

Dissociation mechanisms of dissolved alkali silicates in sodium hydroxide

Romain Dupuis, Roland J.-M. Pellenq, Jean-Baptiste Champenois, Arnaud Poulesquen

Journal of Physical Chemistry C 124:8288-8294 (2020)10.1021/acs.jpcc.0c01495

Spin transport in multilayer graphene away from the charge neutrality point

Xin He, Yan Wen, Chenhui Zhang, Peng Li, Dongxing Zheng, Aitian Chen, Aurelien Manchon, Xixiang Zhang

Carbon 172:474-479 (2020)10.1016/j.carbon.2020.10.050

Spin Polarization Without Net Magnetization

Aurelien Manchon, Jakub Železný

Physics 13 (2020)10.1103/physics.13.112

Effect of surface roughness on the anomalous Hall effect in Fe thin films

Qiang Zhang, Dongxing Zheng, Yan Wen, Yuelei Zhao, Wenbo Mi, Aurelien Manchon, Olivier Boulle, Xixiang Zhang

Physical Review B (2020)10.1103/PhysRevB.00.004400



Due to the current context, seminars are suspended for the moment. They will be back when the situation becomes suitable.


  • Statistical learning for the determination of chiral indices of carbon nanotubes in HRTEM images

    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

  • Scale transition between plant fibre and UD composite :  propagation of variability and nonlinearities

    Alessandra Del Masto (IRSN/CINaM), 28 janvier 2020, 10h30 salle R2

  • 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

  • The story of academic publishing: from Galileo to Nature

    C. Attaccalite (CINaM ), 21 novembre 2019

  • The intrinsic dimension of the data and its use

    M. Allegra (Institut de Neurosciences de la Timone ), 5 novembre 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


Ingénierie moléculaire et matériaux fonctionnels Sources et sondes ponctuelles 2

Union Européene


  • Thesis AMU


  • ANCRE PotEmQuIn

    Potentiels semi-empiriques avec quantification d'incertitudes (2019-2020)
    F. Ribeiro, G. Treglia

  • ANR MeMoPas

    Mesoscale models from massively parallel atomistic simulations: uncertainty driven, self-optimizing strategies for crystalline materials (2020-2023)
    T. Swinburne, C. Varevenne, C. Mottet, G. Treglia


    High-temperature & high-polarization cuprate multiferroics  (2020-2023)
    A. Saul, A. Zappelli



Théorie et simulation numérique 3

Scientific computing center

The department manages a computer center hosted in a shared room of the AMU. These means of calculation are accessible to any person of CINAM and open to external collaborators of the department.

Nearly 1900 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

Useful links

Groupements De Recherche