From the 1 of 20 linked papers with an AI index.
8 citations · 12 across the 10 of their papers we have counts for
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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…
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…
Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions
Olga Chalykh, Dmitry Korogod, Ivan S. Novikov +3
In this study, we investigate the effect of incorporating explicit dispersion interactions in the functional form of machine learning interatomic potentials (MLIPs), particularly i…
Novel Strontium Carbides Under Compression
Nikita Rybin, Evgeny Moerman, Pranab Gain +2
Exploring the chemistry of materials at high pressures has lead to the discovery of previously unknown exotic compounds. Here, we systematically search for all thermodynamically st…
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)…
Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach
Christian Carbogno, Nikita Rybin, Sara Panahian Jand +4
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of polarization, Born…