26 citations · 46 across the 4 of their papers we have counts for
4 papers
Predicting properties of hard-coating alloys using ab-initio and machine learning methods
H. Levämäki, F. Tasnadi, D. G. Sangiovanni +3
Accelerated design of novel hard coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine lea…
Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces
Pekko Kuopanportti, Matti Ropo, Daniel Holmberg +4
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr…
Flexibility of the quasi-non-uniform exchange-correlation approximation
H. Levämäki, L. Vitos, M. P. J. Punkkinen +1
In our previous study [Phys. Rev. B 86, 201104 (2012)] we introduced the so called quasi-non-uniform gradient-level exchange-correlation approximation (QNA) and demonstrated it's s…
Quasi-non-local gradient-level exchange-correlation approximation for metals and alloys
H. Levämäki, L. Vitos, M. P. J. Punkkinen +1
The flexibility of common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is sh…