4 papers
In silico investigation of Ba-based ternary chalcogenides for photovoltaic applications
Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas D. Kühne
In solar cells, the absorbers are the key components for capturing solar energy and converting photons into electron-hole pairs. The search for high-performance absorbers with adva…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
Revisiting the Abundance of Topological Materials
Hossein Mirhosseini, Luis Elcoro, Andreas Knüpfer +1
The classification of topological materials is revisited using advanced computational workflows that integrate hybrid density functional theory calculations with exact Hartree-Fock…
Benchmarking semi-empirical quantum chemical methods on liquid water
Xin Wu, Hossam Elgabarty, Vahideh Alizadeh +6
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water…