Introduction Jiri Klimes Research Members Theses available Teaching Publications
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We are using computer simulations to understand the binding between molecules in clusters, in molecular solids, and on solid surfaces. For such systems we want to develop methods which would predict the binding with high accuracy and which would be easy to use. We are working at the Department of Chemical Physics and Optics of the Faculty of Mathematics and Physics of the Charles University.


New paper accepted

New paper about development and application of random phase approximation for molecular trimers accepted in JCTC Available here.

New paper accepted

New paper about calculating accurate adsorption energies accepted in JCP. Available here.

New cluster

Our cluster obtained within the ERC project has passed acceptance and is now happily churning numbers.

MSc defense

Congratulations to Jaroslav Hofierka for passing his final exams!


Patches for VASP 5.4.4 for performing spin-vdW-DF calculations according to Thonhauser et al., PRL 115, 136402 (2015) are available upon request. This version does not yet include the ability to do spin-orbit coupling.

Postdoc position available

The position is 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. We seek a person with experience with quantum chemistry (Molpro, Turbomole, ...) or solid state programmes (VASP, QE, ...) and coding skills. Different projects can be performed depending on the interests and experience of the candidate. For example, 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.

Contact information:

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