New findings could lead to cheaper solar cells
(World News Austria)

Effective atomic interactions in complex materials picked up by on-the-fly machine-learning At the atomic scale materials can show a rich palette of dynamic behaviour, which directly affects the physical properties of these materials. For many years, it has been a dream to describe these dynamics in complex materials at various temperatures using computer simulations. Physicists of the University of Vienna have developed an on-the-fly machine-learning method that enables such calculations through direct integration into the quantum mechanics based Vienna Ab-initio Simulation Package (VASP). The versatility of the self-learning method is demonstrated by new findings, published in the journal...