67 citations · 171 across the 7 of their papers we have counts for
7 papers
Core-hole excitations using the projector augmented-wave method and the Bethe-Salpeter equation
Martin Unzog, Alexey Tal, Georg Kresse
We present an implementation of the Bethe-Salpeter equation (BSE) for core-conduction band pairs within the framework of the projector augmented-wave method. For validation, the me…
Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
Haiyuan Wang, Alexey Tal, Thomas Bischoff +2
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn,…
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
Alexey Tal, Peitao Liu, Georg Kresse +1
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly…
The origin of the core-level binding energy shifts in nanoclusters
Alexey A. Tal, Weine Olovsson, Igor A. Abrikosov
We investigate the shifts of the core-level binding energies in small gold nanoclusters by using {\it ab initio} density functional theory calculations. The shift of the 4 state…
Pressure induced crossing of the core-levels in 5d metals
Alexey A. Tal, Mikhail I. Katsnelson, Marcus Ekholm +4
Pressure induced interaction between core electrons, the core level crossing (CLC) transition has been observed in hcp Os at P~400 GPa [L. Dubrovinksy, et al., Nature 525, 226-229…
The morphology transition mechanism from icosahedral to decahedral phase during growth of nanoclusters
Alexey A. Tal, E. Peter Müger, Igor A. Abrikosov
The morphology transition from the thermodynamically favorable to the unfavorable phase during growth of free-standing copper nanoclusters is studied by molecular dynamics simulati…