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20212026
most citedAutomated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification

14 citations · 16 across the 8 of their papers we have counts for

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cond-mat.mtrl-sci2024

Accelerating Structure Prediction of Molecular Crystals using Actively Trained Moment Tensor Potential

Nikita Rybin, Ivan S. Novikov, Alexander Shapeev

Inspired by the recent success of machine-learned interatomic potentials for crystal structure prediction of the inorganic crystals, we present a methodology that exploits Moment T…

cond-mat.mtrl-sci2024

A moment tensor potential for lattice thermal conductivity calculations of alpha and beta phases of Ga2O3

Nikita Rybin, Alexander Shapeev

Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational c…