The Nanostructure Physics Group at the University of Ostrava, Czech Republic, announces an opening for a PhD position in the field of ab initio modeling of nanostructures. Selected features of 2D materials, nanoparticles, or clusters (like their interactions/interfaces, electronic structure, optical properties, and suitability for photocatalysis) will be studied by density functional theory and beyond.…
The Nanostructure Physics Group at the University of Ostrava, Czech Republic, announces an opening for a PhD position in the area of computational catalysis. The selected candidate will focus on the computational design and theoretical understanding of cluster/supported materials and single-atom catalysts (SACs) for catalytic energy conversion reactions, including oxygen evolution (OER), oxygen reduction (ORR),…
The Nanostructure Physics Group at the University of Ostrava, Czech Republic, announces an opening for a PhD position in the area of Electronic Structure Quantum Monte Carlo development and applications. Field: Physics of NanostructuresUniversity: University of OstravaLocation: Ostrava, Czech RepublicAdvisor: Dr. Matúš Dubecký (https://www.webofscience.com/wos/author/record/P-1720-2016) What We Offer: Requirements: Admission Procedure: The admission process begins with…
The Department of Physics at the University of Ostrava, Czech Republic, announces an opening for a PhD position in the area of molecular modeling of biomolecules with a focus on molecular dynamics simulations of nucleic acids and proteins. The candidate will be involved (among others) in development of molecular databases for machine learning and force…
Predicting Fundamental Gaps of Chromium-Based 2D Materials Using GW Methods Link here: https://doi.org/10.1021/acs.jpcc.4c07981 Abstract: Precise and accurate predictions of the two-dimensional (2D) material’s fundamental gap are crucial for next-generation flexible electronic and photonic devices. We, therefore, evaluated the predictivity of the GW approach in its several variants built on various density functional theory (DFT) inputs.…
On December 13, 2024, our PhD student Vladimír Kolesár successfully defended his dissertation on the topic “Investigating Inaccuracies of the Single-Determinant Fixed-Node Diffusion Monte Carlo Method in Non-Covalent Systems,” thus completing his doctoral studies. We warmly congratulate our fourth graduate and wish him great success in his future career!
The effect of mixed termination composition in Sc, Ti, and V-based MXenes Link here: https://doi.org/10.1039/D4CP01397B Abstract: In this study, we investigate the effect of mixed surface terminations (F, O, OH) on the properties of M2C MXenes (M = Sc, Ti, V). We explore how different compositions and patterns of terminal groups affect the stability and…
During the week of September 16-20, the Fall Meeting 2024 organized by the European Materials Research Society took place in Warsaw, Poland. Representing our group were the group leader František Karlický and PhD student Talha Kalsoom. At the symposium “Advanced Computational Methods for Materials Design,” Dr. Karlický gave the first talk titled “Optical and Excitonic…
Unveiling hidden dynamic correlations in CASSCF correlation energies by Hartree–Fock nodes Link here: https://doi.org/10.1063/5.0223733 Abstract: We have recently introduced an original method for sharply partitioning the correlation energy into dynamic and non-dynamic contributions. This method is based on the node of the Hartree–Fock (HF) Slater determinant and the stochastic projector fixed-node diffusion Monte Carlo (FNDMC)…
