A. Quantum mechanical studies of structure and properties of materials

Keynote speakers:

Mira Todorova Max-Planck-Institut für Nachhaltige Materialien GmbH, Germany
Tilman Hickel Bundesanstalt für Materialforschung und -prüfung, Germany
Eric Ricardo Anschuetz California Institute of Technology, USA
Mário Ziman Institute of Physics, Slovak Academy of Sciences, Bratislava

Quantum-mechanical calculations have recently become a standard tool for numerous materials scientists, chemists, physicists in academia as well as engineers and experts in industrial R&D centers. The success of ab initio calculations is well deserved and related to their unprecedented versatility and reliability. Having the spatial resolution better than any high-resolution electron-microscopy technique, first-principles calculations offer a unique and unparalleled insight into electronic-structure and atomic-scale processes and phenomena. Importantly, the quantum-mechanical calculations can not only help in explaining properties in existing materials but can be also reliably employed within a theory-guided materials design for prediction of properties of new materials. A very recent use of machine learning and other AI techniques in first-principles calculations has dramatically widen the range of their applications in the time domain, e.g., molecular dynamics simulations, and yet new breakthroughs are foreseen on the horizon in the case of emerging technology of quantum computers.

The outcome of quantum calculations is often used as input for multiscale modeling of materials, such as in thermodynamic modeling (e.g., the CALPHAD method), calculations of defects in materials, mechanical properties, as well as many other areas. 

The symposium welcomes contributions related (but not limited) to 

  • quantum-mechanical calculations of materials structure and properties as a part of multiscale modeling approaches, 
  • AI-boosted first-principles-based multiscale calculations in the time domain, such as molecular dynamics simulations,
  • multi-scale & multi-methodological thermodynamic modeling featuring ab initio computing,
  • calculations of defects, their characteristics as well as their impact on materials properties, 
  • hybrid methods combining classical and quantum computers (or simulators of the latter),
  • methodological development in the fields of multiscale materials modeling,  quantum computing, thermodynamic modeling, as well as other areas.

Symposium organizers:

Martin Friak Institute of Physics of Materials CAS, Czechia
Igor Abrikosov Linköping University, Sweden
Liverios Lymperakis Univeristy of Crete, Greece
David Holec Montanuniversität Leoben, Austria