The Faculty of Mathematics and Physics got another ERC grant

The research project Accuracy and precision for molecular solids (APES) is above all unique by the combination of knowledge of quantum chemistry with approaches that are being applied in descriptions of solids. The output of this research will be the methods used to describe accurately binding energy of materials, especially molecular crystals, and on these bases predict how substances would react under specific conditions.

“A typical molecular crystal is ice. However, water can, depending on pressure and temperature, crystallize in at least 15 other phases. Nevertheless, the binding energy of these different phases differs only very little and their calculations are very difficult since we need to solve the Schrödinger equation for the whole crystal. That is why we are still dependent on approximations that negatively influence the quality of predictions. Our main goal is to develop a method which will be accurate even for binding energy calculations of the whole crystal not only of several molecules,” specified Dr. Klimeš.

The methods Dr. Klimeš and his 4-member-team will start to develop in January next year will enable to study materials and other systems from molecular crystals represented by pharmaceuticals to photovoltaics and solids represented by e.g. materials for batteries. “In pharmaceuticals there is a big presence of polymorphism, respectively ability of substances to crystallize in different structures at the same temperature and pressure. It is necessary to know potential polymorphs since they can act differently in a human body,” said Dr. Klimeš. Another application is a description of a phase diagram of a particular substance which is considered a sangrail of simulations. “Having the chance to make trustful predictions of the stability of different phases is very important for understanding the behaviour of substances under pressures that cannot be reached experimentally. It is important e.g. for understanding the structure of surface of Neptune and Uranus, or the high pressure phases of hydrogen and other substances,” specified this young researcher.

Dr. Klimeš graduated from biophysics and chemical physics at the Faculty of Mathematics and Physics, Charles University, finished his PhD. in chemistry under the supervision of Dr. Angelos Michaelides, a successful applicant of two ERC grants, at University College London. At the moment he is a researcher at the Department of Chemical Physics and Optics at the Faculty of Mathematics and Physics. Apart from the prestigeous ERC grant, he has recently got a Primus grant by the Charles University for his project of precise description of molecular absorption. He is also a team member of the VASP program development, a worldwide used program for materials modelling and interfaces of phases.

– OMK –