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Modelling and characterization


Modern computational methods and their applications in materials science: Synergy of theory and experiment

The Symposium is organised under the auspices of the Committee for Crystallography, Polish Academy of Sciences.

Computational methods offering first principles calculations, global or local optimization and other methods of materials design and modeling ensure a strong support for experimentalists. Symposium will provide an overview of computation and simulation methods used in solid state science and of their applications, creating a common forum for theorists and experimentalists.


Materials play a key role in modern technologies. Much remains to be explored in the field of selecting a specific material for a given application and its production. This is a very wide area, including chemical reactions, phase diagrams, crystal structure, physical properties, production, etc. There is a long way for a material from being proposed for an application to being commercially applied. The requested properties can be obtained by tuning the material composition and by technological parameter of synthesis. The number of variables for such optimization procedure is large, therefore exploring all compositions and all possible technological conditions is not possible. Consequently, there is a need for support though employment by theoretical approaches. There exist various computational, numerical and analytical, approaches allowing for design, modelling and refinement of complex materials.

The symposium will show the latest state of knowledge of application of advanced computational methods to solving tasks belonging to the field of materials science, The tasks will include design and modelling of crystal structure, physicochemical properties and applications. Review works will be presented. The symposium aims to present papers on concrete applications of these techniques in materials science, to promote these methods in the field of materials science and thus encourage their wider use in solving difficult scientific problems and technological challenges in the future. It is planned to present new applications and software presentations, that allow the use of methods by users taking their first steps in this field. The symposium will place special emphasis on the exchange of information on progress in methodology and on promoting the possibility of using the above-mentioned methods among scholars dealing with physics and chemistry of solid state. The symposium will become a forum where computational scientists will meet and discuss with experimental material scientists, where the needs of experimental materials scientists will be confronted with the computational opportunities offered by theorists. The exchange of ideas between theorists and experimentalists, enabling the extension of the use of computational methods.

Hot topics to be covered by the symposium:

General topics:

  • computational challenges in the field of materials science,
  • problems of storage and analysis of large datasets,
  • hardware and software methods for accelerating calculations,
  • multiscale approaches.

Computational methods:

  • first principles calculations
  • global and local optimization methods
  • application limits of computational methods: present status and perspectives
  • artificial intelligence methods,
  • software presentation (allowed: commercial software from sponsors)


  • applications of first principles methods and optimization methods in materials physics and chemistry
  • specific applications in nanoscience,
  • specific applications for materials used for energy production and storage
  • specific applications for semiconductors, functional oxides and magnetic materials
  • development of artificial intelligence methods used in materials science,
  • the future of computational methods in materials science,
  • applications of computational methods for design of functional materials,
  • structure-physical relationship

List of invited speakers:

  • Graeme J. Ackland, University of Edinburgh, UK - to be announced
  • Mois Ilia Aroyo, University of the Basque Country, Bilbao, Spain - Online material studies by the Bilbao Crystallographic Server
  • Giovanni Barcaro, Institute for the Chemical and Physical Processes, Pisa, Italy - Multiscale modeling for materials design: synergy of theory and experiments
  • Jörg Behler, University of Goettingen, Germany - Four generations of neural network potentials for materials science
  • Peter Blaha, Vienna University of Technology, Institute of Materials Chemistry, Austria - DFT as a tool for electronic structure calculations for solids
  • Volker Blum, Duke University, Durham, North Carolina, USA - Structure and electronic properties of hybrid semiconductor systems using the FHI-aims code
  • Stefan T. Bromley, University of Barcelona, Spain - Designing new functional 2D materials: Exploring the potential of 2D covalent organic radical frameworks (2D-CORFs)
  • Ryszard Buczko, Institute of Physics PAS, Warsaw, Poland - Electronic topological phases of IV-VI semiconductor nanostructures  studied with tight binding methods
  • Florent Calvo, Joseph Fourier University, Grenoble, France - Equilibrium and out-of-equilibrium morphologies of iron-gold and iron-silver at the nanoscale: a computational approach
  • Maytal Caspary Toroker, Technion Israel Institute of Technology, Haifa, Israel - Computational challenges in modeling charge transport through materials
  • Samrath Chaplot, Bhabha Atomic Research Center, Solid State Physics Division, Mumbai, India - Molecular dynamics simulation of lattice structure
  • Gabor Csany, University of Cambridge, Cambridge, UK - Machine learned force fields: Analytical models of the Born-Oppenheimer potential energy surface
  • Małgorzata Samsel Czekala, Institute of Low Temperature and Structure Research, PAS, Wroclaw, Poland - Influence of extreme compositional disorder on electronic and physical properties of high entropy alloys - DFT calculations vs experiments
  • Ion Errea, University of the Basque Country, San Sebastian, Spain - Anharmonic effects in crystals
  • Andrea Ferretti, Institute of Nanscience, CNR, Modena, Italy - Koopmans-compliant functionals for extended systems
  • Matteo Gatti, École Polytechnique, CNRS, CEA/DRF/IRAMIS, Institut Polytechnique de Paris, Palaiseau & European Theoretical Spectroscopy Facility & Synchrotron SOLEIL, Gif-sur-Yvette, France - Signatures of correlation in valence electron spectroscopy
  • Rajesh Jha, Florida International University, Miami, USA - Computational design of optimized chemistry and multiple macroscopic and microscopic properties of alloys
  • Lev Kantorovich, King's College London, London, UK - Tip-tunable electron dynamics of oxygen species on a semiconducting surface: experiment and theory
  • Stanisław Krukowski, Institute of High Pressure Physics. PAS, Warsaw, Poland - Computational support in development of nitride optoelectronic devices: From crystal growth to device modelling
  • Krzysztof Kurzydlowski, Warsaw University of Technology, Faculty of Materials Science and Engineering, Poland - Microstructure analysis methods: theory, models & experiments
  • Nora de Leeuw, Utrecht University and University of Leeds, The Netherlands and UK - Computer modelling of biomaterials
  • Normand Mousseau, University of Montreal, Department of Physics, Canada - The origin of the Meyer-Neldel rule or compensation effects: How the energy landscape can explain the entropy-energy relation
  • Gianfranco Pacchioni, University of Milan, Italy - Rational design of semiconductor hetero-junctions for photocatalysis
  • Andrei V. Postnikov, University of Lorraine, Metz, France - Vibration spectra of mixed and complex semiconductors from first-principles calculations as a clue to local order, strain and connectivity
  • Alexander Shluger, University College London, London, UK - Mechanisms of structural dynamics of amorphous functional oxides – the role of morphology and electrical stress
  • Alexandre Tkatchenko, University of Luxembourg, Faculty of Sciences, Technologies and Medicine, Luxembourg - Machine learning in materials modeling
  • Scott M. Woodley, University College London, UK - Atomic structure prediction of nanoclusters and nanowires
  • Matthias Wuttig, RWTH Aachen University, Aachen, Germany - Advanced functional materials by design: The prospects of combining artificial intelligence with quantum chemistry
  • Eva Zurek, University of Buffalo, Buffalo, USA - Structure prediction and their application to superconducting or superhard materials

Scientific committee:

  • Xavier Gonze, Université Catholique de Louvain (Louvain, Belgium)
  • Mikhail G. Brik, University of Tartu (Tartu, Estonia)
  • Julia Contreras, Sorbonne University (Paris, France)
  • Olivier Pages, Universite de Lorraine (Nancy, France)
  • Marek Sierka, University of Jena (Jena, Germany)
  • Nirupam Chakraborti, Indian Institute of Technology (Kharagpur, India)
  • Michael Nolan, University College Cork (Cork, Ireland)
  • Angela Altomare. IC-CNR (Bari, Italy)
  • Layla Martin-Samos, CNR-IOM Democritos (Trieste, Italy)
  • Paolo Giannozzi, University of Udine, and IOM-CNR, Trieste (Udine & Trieste, Italy)
  • Hideo Hosono, Tokyo Institute of Technology (Tokyo, Japan)
  • Chris Mohn, University of Oslo (Oslo, Norway)
  • Bogdan Idzikowski, Institute of Molecular Physics PAS (Poznań, Poland)
  • Iraida Demchenko, University of Warsaw (Warsaw, Poland)
  • Magdalena Załuska-Kotur, Institute of Physics PAS (Warsaw, Poland)
  • Roman Minikayev, Institute of Physics PAS (Warsaw, Poland)
  • Wojciech Grochala University of Warsaw (Warsaw, Poland)
  • Zbigniew Kaszkur, Institute of Physical Chemistry PAS (Warsaw, Poland)
  • Aitor Bergara, University of Vasque County (Bilbao, Spain)
  • Andres Mujica, La Laguna University (La Laguna, Spain)
  • Javier Manjon, Polytechnic University Valencia (Valencia, Spain)
  • Jose Manuel Recio, Universidad de Oviedo (Oviedo, Spain)
  • Placida Rodriguez Hernandez, La Laguna University (La Laguna, Spain)
  • C. Richard A. Catlow, Rutherford Appleton Laboratory, Harwell, (Oxon, UK), Cardiff University (Cardiff, UK), University College London (London, UK)
  • Scott M. Woodley, University College, London (London, UK)
  • Yuriy Hizhnyi, Kyiv University (Kyiv, Ukraine)
  • Annabella Selloni, Princeton University (Princeton, USA)
  • Jarek Majewski, National Science Foundation (Alexandria, VA, USA)

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Symposium organizers
Alfonso MUNOZDepartment of Physics, Universidad de La Laguna

38200 La Laguna, Tenerife, Spain
Cristian CIOBANUColorado School of Mines

1500 Illinois Street, Golden, Colorado 80401, USA
Rita MAGRIUniversity of Modena and Reggio Emilia

Department of Physics, Informatics, and Mathematics (FIM), Modena, Italy
Wojciech PASZKOWICZ (Main organizer)Institute of Physics PAS

Lotnikow 32 02-668 Warsaw, Poland