69 citations · 215 across the 10 of their papers we have counts for
10 papers
Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory
Sergei Manzhos, Johann Luder, Pavlo Golub +1
Machine learning (ML) of kinetic energy functionals (KEF) for orbital-free density functional theory (OF-DFT) holds the promise of addressing an important bottleneck in large-scale…
SC1MC-2022: A database of transition metal complexes for training ML models to predict one-site entropies and mutual information
Pavlo Golub, Pavel Beran, Andrej Antalik +1
We introduce a new version of the database SC1MC (SC1MC-2022), obtained by extension of the recent SC1MC-2020, which includes artificial mono transition metal complexes. The databa…
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…
Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide
Daniel Koch, Pavlo Golub, Sergei Manzhos
We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader…
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…
Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures
Florian Pielnhofer, Tatiana V. Menshchikova, Igor P. Rusinov +10
State-of-the-art theoretical studies anticipate a 2D Dirac system in the "heavy" analogues of graphene, free-standing buckled honeycomb-like Xenes (X = Si, Ge, Sn, Pb, etc.). Herew…