Postdoc position is available in the group of Dr. Jiri Klimes at Charles University. The position is funded by ERC within the project APES – Accuracy and precision for molecular solids. The aim of the project is to develop methods for reliable predictions of properties of molecular solids and related systems.
The specific task within the project will be the development of novel approaches for computing the precision of calculated binding energies of molecular solids.
The candidate will also contribute to the development of methods for calculations of reference quality data. The work will involve calculations using solid state codes such as VASP, quantum chemistry packages (Molpro, Turbomole), and development of own software and workflows to control the calculations (e.g., in Python), adjusted to the experience of the candidate. The methods will be then applied to study polymorphism, high pressure phases of molecular solids, or other systems.