Jiří KlimešView profile
Associate Professor
Jiří Klimeš is an Associate Professor at the Faculty of Mathematics and Physics , Charles University , Prague, where he leads the APES group in the Department of Chemical Physics and Optics . He is the Principal Investigator of the ERC-funded project APES: Accuracy and precision for molecular solids . His expertise lies at the intersection of quantum chemistry, materials science, and computational physics. Education & Career: PhD in Theoretical Chemistry, University College London (UCL) , with Prof. Angelos Michaelides Post-doctoral research, University of Vienna , with Prof. Georg Kresse Marie Skłodowska-Curie Fellow, Heyrovsky Institute of Physical Chemistry , Prague Research Interests: Development of highly-accurate, low-scaling quantum-chemical methods (RPA, GW, MP2) Non-covalent interactions and van der Waals forces in molecular solids, surfaces, and confined systems Crystal-structure prediction and polymorphism of molecular crystals Adsorption on porous and layered materials (zeolites, graphene, TMDCs) Phase transitions and freezing of confined water Machine-learned potentials for molecular interactions Scientific Awards & Funding: European Research Council (ERC) Starting Grant APES (2020–2025) Marie Skłodowska-Curie Individual Fellowship, European Commission Supervision & Teaching: Current PhD students: Kyrylo Prokofiev, Pham Ngoc Khanh Former PhD student: Jaroslav Hofierka (MSc 2017 → PhD 2019) Post-doctoral researchers: Dr. Sirous Yourdkhani (current), Dr. Marcin M. Modrzejewski, Dr. Lu Ding (former) Lecture courses: Ab-initio methods for periodic systems , Introduction to quantum mechanics , Basics of quantum mechanics tutorials Labs & Facilities: The APES group operates a dedicated high-performance computing cluster funded by the ERC project, enabling routine RPA and GW calculations on systems with hundreds of atoms.
