159 citations · 301 across the 6 of their papers we have counts for
3 papers · 1 filter
INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
Xavier Andrade, Chaitanya Das Pemmaraju, Alexey Kartsev +6
We present INQ, a new implementation of density functional theory (DFT) and time-dependent DFT (TDDFT) written from scratch to work on graphical processing units (GPUs). Besides GP…
Stability and magnetism of FeN high-pressure phases
Alexey Kartsev, Oleg Feya, Nina Bondarenko +2
Experimentally discovered compounds in the iron-nitrogen system belong to the low concentration part of the Fe-N phase diagram. In our paper, which is based on ab initio calculatio…
Thermodynamic Properties of NiAs-FeN Phase from First Principles
Alexey Kartsev, Nina Bondorenko
We present a study of the thermodynamic properties of ferromagnetic FeN phase with nickel arsenide structure in the frameworks of the density functional perturbation theory and gen…