159 citations · 301 across the 6 of their papers we have counts for
6 papers
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…
Higher-order exchange interactions in two-dimensional magnets
Alexey Kartsev, Mathias Augustin, Richard F. L. Evans +2
Magnetism in recently discovered van der Waals materials has opened new avenues in the study of fundamental spin interactions in truly two-dimensions. A paramount question is what…
High-Pressure Synthesis of Magnetic Neodymium Polyhydrides
Di Zhou, Dmitrii V. Semenok, Hui Xie +9
The current search for room-temperature superconductivity is inspired by the unique properties of the electron-phonon interaction in metal superhydrides. Encouraged by the recently…
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…
Nonadiabatic Van der Pol oscillations in molecular transport
Alexey Kartsev, Claudio Verdozzi, Gianluca Stefanucci
The force exerted by the electrons on the nuclei of a current-carrying molecular junction can be manipulated to engineer nanoscale mechanical systems. In the adiabatic regime a pec…