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Polaron hopping through piecewise-linear functionals
We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in 𝜷-Ga₂O₃, which we adopt as an example of an anisotropic material hosting multiple... -
Data publication: Non-empirical mixing coefficient for hybrid XC functionals ...
The density values from KS-DFT simulations presented in the paper by Moldabekov et al., J. Phys. Chem. Lett. 2023, 14, 5, 1326–1333 -
Hubbard U through polaronic defect states
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+U functional has been used for predicting properties of correlated materials by applying on-site... -
Photochemical anisotropy and direction-dependent optical absorption propertie...
Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this... -
Accurate electronic properties and intercalation voltages of olivine-type Li-...
The design of novel cathode materials for Li-ion batteries requires accurate first-principles predictions of structural, electronic, and magnetic properties as well as... -
Data publication: Assessing the accuracy of hybrid exchange-correlation funct...
This repository contains the DFT simulation results presented in the article "Assessing the accuracy of hybrid exchange-correlation functionals for the density response of...
