Accuracy and Precision for Extended Systems (APES) Group
We use and develop methods based on quantum theory to understand the physics and chemistry of molecules and solids. And we like their combination -- molecular solids -- the most, as they are very useful for understanding accuracy of methods as well very important in nature and industries.
November 23, 2025
We tested random-phase approximation and post-Hartree-Fock methods on binding energies of hydrogen-bonded molecular solids. A large dataset of reference CCSD(T) many-body contributions is available on Zenodo.
September 15, 2025
Jiri went to Bologna to discuss progress in the BEST-CSP European COST network. The network focuses on resolving theoretical and experimental issues when studying properties of molecular solids.
September 1, 2025
Khanh and Sirous went to Lausanne and presented their work at the Psi-k conference.
May 8, 2025
Together with a colleague Dr. Soldan, we published a short study of binding curves of alkali metal trimers. It's our first use of the MRCC code which we used to calculate CCSDT(Q) energies.
Group of Quantum Physics
Dept. of Chemical Physics and Optics
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 3
121 16 Prague 2
Czech Republic
Density error of uracil for standard PAW. Read more details on our research page and in the JCTC paper.
Last update: 02-12-2025 04:55