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ICAMSDr. Anton Bochkarev
Interdisciplinary Centre For Advanced Materials Simulation
Ruhr-Universität Bochum
IC 02-723
Universitätsstraße 150
44801 Bochum
Tel.: +49 224 24 26260
E-Mail: anton.bochkarev@rub.de
Competences
density functional theory
materials science
molecular dynamics
potentials
machine learning
ANN
- A. Bochkarev, Y. Lysogorskiy, R. Drautz
Graph atomic cluster expansion for semilocal interactions beyond equivariant message passing. Physical Review X, 14, 021036, (2024) - M. Rinaldi, M. Mrovec, A. Bochkarev, Y. Lysogorskiy, R. Drautz
Non-collinear magnetic atomic cluster expansion for iron. npj Computational Materials, 10, 12, (2024) - M. Qamar, M. Mrovec, Y. Lysogorskiy, A. Bochkarev, R. Drautz
Atomic cluster expansion for quantum-accurate large-scale simulations of carbon. Journal of Chemical Theory and Computation, 19, 5151–5167, (2023) - Y. Lysogorskiy, A. Bochkarev, M. Mrovec, R. Drautz
Active learning strategies for atomic cluster expansion models. Physical Review Materials, 7, 043801, (2023) - A. Bochkarev, Y. Lysogorskiy, C. Ortner, G. Csányi, R. Drautz
Multilayer atomic cluster expansion for semilocal interactions. Physical Review Research, 4, L042019, (2022) - A. Bochkarev, Y. Lysogorskiy, S. Menon, M. Qamar, et al.
Efficient parametrization of the atomic cluster expansion. Physical Review Materials, 6, 013804, (2022) - Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon, et al.
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Computational Materials, 7, 97, (2021) - A. Bochkarev, A. van Roekeghem, S. Mossa, N. Mingo
Anharmonic thermodynamics of vacancies using a neural network potential. Physical Review Materials, 3, 7, (2019)
- 28.10.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Atomic cluster expansion for quantum-accurate simulations for carbon
5th Young Material Researchers day, Ruhr-Universität Bochum, Germany - 06.09.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Transferable atomic cluster expansion potential for carbon
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany - 29.08.2022
Yury Lysogorskiy, Anton Bochkarev, Matteo Rinaldi, Minaam Qamar, et al.
Atomic cluster expansion for materials modeling invited
Materials Chain International Conference on Future Energy Materials and Systems 2022, Ruhr-Universität Bochum, Germany - 24.08.2022
Yury Lysogorskiy, Anton Bochkarev, Matous Mrovec, Ralf Drautz
Active learning strategies for atomic cluster expansion (ACE) models
Psi-k 2022, Lausanne, Switzerland - 02.06.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Modelling nano-scale carbon materials with quantum accuracy
SurMat Retreat, Akademie Biggesee, Attendorn, Germany - 23.03.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Parametrization of atomic cluster expansion potential for carbon
International ACE Seminar, online event - 15.09.2021
Anton Bochkarev, Antoine Kraych, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
Automated parameterization of the atomic cluster expansion
EUROMAT 2021, Graz, Austria, online event - 13.09.2021
Antoine Kraych, Anton Bochkarev, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
Investigation of tungsten plasticity using atomic cluster expansion
EUROMAT 2021, Graz, Austria, online event
- PACE
Performant implementation of Atomic Cluster Expansion in LAMMPS
https://docs.lammps.org/pair_pace.html - pacemaker
Tool for fitting of nonlinear Atomic Cluster Expansion (ACE)
https://github.com/ICAMS/python-ace