Département TSN

Theory and Numerical Simulation

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



13C NMR Parameters of Disordered Carbons: Atomistic Simulations, DFT Calculations, and Experimental Results

Alan Ambrozio, Jean-Marc Leyssale, Roland J-M Pellenq, Fabio Al de Souza, Gérard L. Vignoles, Wanderla L Scopel, Jair Cc Freitas

Journal of Physical Chemistry C 124:12784-12793 (2020)10.1021/acs.jpcc.0c02921

Quantum de-trapping and transport of heavy defects in tungsten

Kazuto Arakawa, Mihai-Cosmin Marinica, Steven Fitzgerald, Laurent Proville, Duc Nguyen-Manh, Sergei Dudarev, Pui-Wai Ma, T D Swinburne, Alexandra Goryaeva, Tetsuya Yamada, Takafumi Amino, Shigeo Arai, Yuta Yamamoto, Kimitaka Higuchi, Nobuo Tanaka, Hidehiro Yasuda, Tetsuya Yasuda, Hirotaro Mori

Nature Materials (2020)10.1038/s41563-019-0584-0

Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose

Lea Atmani, Pierre-Louis Valdenaire, Roland J.-M. Pellenq, Christophe Bichara, Henri van Damme, Adri van Duin, Franz Ulm, Jean-Marc Leyssale

Energy and Fuels 34:1537-1547 (2020)10.1021/acs.energyfuels.9b03681

Ultraviolet catastrophe of a fluctuating curved dislocation line

Max Boleininger, T D Swinburne, Laurent Dupuy, Sergei Dudarev

Physical Review Research 2 (2020)10.1103/PhysRevResearch.2.032033

A symmetrized decomposition of the Kubo-Bastin formula

Varga Bonbien, Aurélien Manchon

Physical Review B: Condensed Matter and Materials Physics (2020)

Time resolved alkali silicate decondensation by sodium hydroxide solution

Romain Dupuis, Donatien Gomes Rodrigues, Jean-Baptiste Champenois, Roland Pellenq, Arnaud Poulesquen

Journal of Physics: Materials (2020)10.1088/2515-7639/ab5ce9

A deep learning approach for determining the chiral indices of carbon nanotubes from high-resolution transmission electron microscopy images

Georg Daniel Förster, Alice Castan, Annick Loiseau, Jaysen Nelayah, Damien Alloyeau, Frédéric Fossard, Christophe Bichara, Hakim Amara

Carbon 169:465-474 (2020)10.1016/j.carbon.2020.06.086

The 2020 Quantum Materials Roadmap

Feliciano Giustino, Manuel Bibes, Jin Hong Lee, Felix Trier, Roser Valentí, Stephen Winter, Young-Woo Son, Louis Taillefer, Christoph Heil, Adriana Figueroa, Bernard Placais, Quansheng Wu, Oleg Yazyev, Erik Bakkers, Jesper Nygård, Pol Forn-Díaz, Silvano de Franceschi, Luis Foa Torres, James Mciver, Anshuman Kumar, Tony Low, Regina Galceran, Sergio Valenzuela, Marius Vasile Costache, Aurelien Manchon, Eun-Ah Kim, Gabriel Ravanhani Schleder, Adalberto Fazzio, Stephan Roche

Journal of Physics: Materials (2020)10.1088/2515-7639/abb74e

Heterogeneous Surface Growth and Gelation of Cement Hydrates

Abhay Goyal, Katerina Ioannidou, Christopher Tiede, Pierre Levitz, Roland J.-M. Pellenq, Emanuela del Gado

Journal of Physical Chemistry C 124:15500-15510 (2020)10.1021/acs.jpcc.0c02944

Machine learning surrogate models for prediction of point defect vibrational entropy

Clovis Lapointe, T D Swinburne, Louis Thiry, Stéphane Mallat, Laurent Proville, Charlotte Becquart, Mihai-Cosmin Marinica

Physical Review Materials 4 (2020)10.1103/PhysRevMaterials.4.063802

Elusive Dzyaloshinskii-Moriya interaction in Fe 3 GeTe 2 monolayer

Slimane Laref, Kyoung-Whan Kim, Aurélien Manchon

Physical Review B: Condensed Matter and Materials Physics (2020)

Induced Spin-texture at 3d Transition Metal/Topological Insulator Interfaces

Slimane Laref, Sumit Ghosh, Evgeny Tsymbal, Aurelien Manchon

Physical Review B: Condensed Matter and Materials Physics (2020)10.1103/PhysRevB.101.220410

Morphology control of metallic nanoparticles supported on carbon substrates in catalytic conditions

Yann Magnin, Emmanuel Villermaux, Hakim Amara, Christophe Bichara, Roland Pellenq

Carbon 159:504-511 (2020)10.1016/j.carbon.2019.12.025

Hydrocarbon Diffusion in Mesoporous Carbon Materials: Implications for Unconventional Gas Recovery

Yann Magnin, Jérémie Berthonneau, Nicolas Chanut, Daniel Ferry, Olivier Grauby, Rachel Jorand, Franz Joseph Ulm, Eric Chaput, Roland Pellenq

ACS Applied Nano Materials 3:7604-7610 (2020)10.1021/acsanm.0c01191

Semi-realistic tight-binding model for spin-orbit torques

Guilhem Manchon, Sumit Ghosh, Cyrille Barreteau, Aurélien Manchon

Physical Review B: Condensed Matter and Materials Physics (2020)

Quantitative insights into the growth mechanisms of nanopores in hexagonal boron nitride

Ouafi Mouhoub, Rafael Martinez-Gordillo, Jaysen Nelayah, Guillaume Wang, Ji-Hoon Park, Ki Kang Kim, Young Hee Lee, Christophe Bichara, Annick Loiseau, Christian Ricolleau, Hakim Amara, Damien Alloyeau

Physical Review Materials 4 (2020)10.1103/PhysRevMaterials.4.014005

TurboRVB: a many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

Kousuke Nakano, Claudio Attaccalite, Matteo Barborini, Luca Capriotti, Michele Casula, Emanuele Coccia, Mario Dagrada, Claudio Genovese, Ye Luo, Guglielmo Mazzola, Andrea Zen, Sandro Sorella

Journal of Chemical Physics (2020)10.1063/5.0005037

How metallic are noble-metal clusters? Static screening and polarizability in quantum-sized silver and gold nanoparticles

Rajarshi Sinha-Roy, Pablo García-González, Hans-Christian Weissker

Nanoscale 12:4452-4458 (2020)10.1039/C9NR08608K

Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond

T D Swinburne, Jan Janssen, Mira Todorova, Gideon Simpson, Petr Plechac, Mitchell Luskin, Jörg Neugebauer

Physical Review B: Condensed Matter and Materials Physics (2020)10.1103/PhysRevB.102.100101

Defining, calculating and converging observables of kinetic transition networks

T D Swinburne, David J Wales

Journal of Chemical Theory and Computation (2020)10.1021/acs.jctc.9b01211

Rare events and first passage time statistics from the energy landscape

T D Swinburne, Thomas Swinburne, Deepti Kannan, Daniel Sharpe, David Wales

Journal of Chemical Physics 153:134115 (2020)10.1063/5.0016244

Bulk spin torque driven perpendicular magnetization switching in L1 0 FePt

Meng Tang, Ka Shen, Shijie Xu, Huanglin Yang, Shuai Hu, Weiming Lü, Changjian Li, Mengsha Li, Zhe Yuan, Stephen Pennycook, Ke Xia, Aurelien Manchon, Shiming Zhou, Xuepeng Qiu

Advanced Materials (2020)10.1002/adma.202002607

Magnetoelastic interaction in the two-dimensional magnetic material MnPS3 studied by first principles calculations and Raman experiments

Diana Vaclavkova, Alex Delhomme, Clément Faugeras, Marek Potemski, Aleksander Bogucki, Jan Suffczynski, Piotr Kossacki, Andrew Wildes, Benoît Grémaud, Andrés Saúl

2D Materials (2020)10.1088/2053-1583/ab93e3

Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration

Pierre-Louis Valdenaire, R.J.M. Pellenq, Franz Joseph Ulm, Adri C.T. van Duin, Jean-Marc Leyssale

The Journal of Chemical Physics (2020)


Molecular simulation of silica gels: Formation, dilution, and drying

Romain Dupuis, Laurent Karim Beland, Roland J.-M. Pellenq

Physical Review Materials 3 (2019)10.1103/PhysRevMaterials.3.075603

Reversed size-dependent stabilization of ordered nanophases

J. Pirart, A. Front, D. Rapetti, Caroline Andreazza-Vignolle, P. Andreazza, C. Mottet, R. Ferrando

Nature Communications 10 (2019)10.1038/s41467-019-09841-3

Cutting floating single-walled carbon nanotubes with a ‘CO2 blade’

Ying Tian, Nan Wei, Patrik Laiho, Saeed Ahmad, Yann Magnin, Yongping Liao, Christophe Bichara, Hua Jiang, Esko Kauppinen

Carbon 143:481-486 (2019)10.1016/j.carbon.2018.11.035

Multiscale poromechanics of wet cement paste

Tingtao Zhou, Katerina Ioannidou, Franz-Josef Ulm, Martin Bazant, R. J.-M. Pellenq

Proceedings of the National Academy of Sciences of the United States of America 116:10652-10657 (2019)10.1073/pnas.1901160116



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.







  • Lluis Artus, Institut Jaume Almera (Barcelona)
  • Pablo García González, Antonio Fernández Domingo (UAM)
  • Stephan Roche, Sergio Valenzuela (ICN2 Barcelona)




  • 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