46 citations · 52 across the 4 of their papers we have counts for
6 papers
Halide perovskites: third generation photovoltaic materials empowered by metavalent bonding
Matthias Wuttig, Carl-Friedrich Schoen, Mathias Schumacher +4
Third-generation photovoltaic (PV) materials combine many advantageous properties, including a high optical absorption together with a large charge carrier mobility, facilitated by…
Automatic selection of active spaces for strongly correlated systems using machine learning algorithms
Pavlo Golub, Andrej Antalik, Libor Veis +1
The active-space quantum chemical methods could provide very accurate description of strongly correlated electronic systems, which is of tremendous value for natural sciences. The…
Discovering electron transfer driven changes in chemical bonding in lead chalcogenides (PbX, where X = Te, Se, S, O)
S. Maier, S. Steinberg, Y. Cheng +8
Understanding the nature of chemical bonding in solids is crucial to comprehend the physical and chemical properties of a given compound. To explore changes in chemical bonding in…
Data-driven kinetic energy density fitting for orbital-free DFT: linear vs Gaussian process regression
Sergei Manzhos, Pavlo Golub
We study the dependence of kinetic energy densities (KED) on density-dependent variables that have been suggested in previous works on kinetic energy functionals (KEF) for orbital-…
Revisiting Backbonding: The Influence of Orbitals on Metal-CO Bonds and Ligand Red Shifts
Daniel Koch, Yingqian Chen, Pavlo Golub +1
The concept of backbonding is widely used to explain the complex stabilities and CO stretch frequency red shifts of transition metal carbonyls. We theoretically investigate a n…
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning
Pavlo Golub, Sergei Manzhos
We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variabl…