Introduction Research Members Theses available Publications
Welcome to my website

Welcome to our website

Contact information:
Dept. of Chem. Physics and Optics
Ke Karlovu 3
121 16, Praha 2
Phone: +420 95155 1244
Email: Jiri.Klimes[at]


Patches for VASP 5.4.4 for performing spin-vdW-DF calculations according to Thonhauser et al., PRL 115, 136402 (2015) can be downloaded here. This version does not include the ability to do spin-orbit coupling.

Two new group members, Marcin Modrzejewski and Sirous Yourdkhani, have started. They will work on the ERC project APES.

Congratulations to Jaroslav Hofierka for winning the theoretical and chemical physics section of the Czech-Slovak conference in physics! More here

PhD position available

The positions are funded via ERC grant APES: Accuracy and precision for molecular solids. In the project we want to develop accurate methods for the description of (mostly) binding properties of molecular solids. This will allow us to reliably predict stability of different phases and polymorphs. We will be also able to understand where currently widely used DFT-based methods lack accuracy. There is a deadline for applying to the university PhD programme on 30. 4. 2018. More information in a leaflet here, via e-mail or on the theses page.

About me

I'm a researcher at the Quantum physics department at the Faculty of Mathematics and Physics in Prague. I'm interested in the development of accurate quantum chemistry methods and in their application to interesting systems. I did my PhD with Angelos Michaelides at UCL in London and then some years of post-doc with Georg Kresse at the University of Vienna. I was a Marie Sklodowska Curie fellow at the Department of Theoretical Chemistry of the Heyrovsky Institute of Physical Chemistry in Prague.

Here you can find my CV.