8 citations · 15 across the 20 of their papers we have counts for
10 papers · 1 filter
Towards superior van der Waals density functionals for molecular crystals
Dmitry V. Fedorov, Nikita E. Rybin, Mikhail A. Averyanov +3
Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these…
Active learning and explicit electrostatics enable accurate modeling of electrolytes
Olga Chalykh, Mikhail Polovinkin, Dmitry Korogod +2
Machine learning interatomic potentials (MLIPs) offer near-\textit{ab initio} accuracy with the efficiency of classical force fields, making them attractive for modeling electrolyt…
Incorporating Coulomb interactions with fixed charges in Moment Tensor Potentials and Equivariant Tensor Network Potentials
Dmitry Korogod, Olga Chalykh, Max Hodapp +3
In this work, we incorporate long-range electrostatic interactions in the form of the Coulomb model with fixed charges into the functional form of short-range machine-learning inte…
Low-rank matrix and tensor approximations for compression of machine-learning interatomic potentials
Igor Vorotnikov, Fedor Romashov, Nikita Rybin +2
Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functi…
Efficient Band Structure Unfolding with Atom-centered Orbitals: General Theory and Application
Jingkai Quan, Nikita Rybin, Matthias Scheffler +1
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's tr…
Path-integral molecular dynamics with actively-trained and universal machine learning force fields
A. A. Solovykh, N. E. Rybin, I. S. Novikov +1
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD)…