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

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

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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