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Exploring parameter dependence of atomic minima with implicit differentiation
Ivan Maliyov, Petr Grigorev, Thomas D Swinburne
Interatomic potentials are essential to go beyond ab initio size limitations, but simulation results depend sensitively on potential parameters. Forward propagation of parameter va…
Optically-triggered strain-driven Néel vector manipulation in a metallic antiferromagnet
Vladimir Grigorev, Mariia Filianina, Yaryna Lytvynenko +11
The absence of stray fields, their insensitivity to external magnetic fields, and ultrafast dynamics make antiferromagnets promising candidates for active elements in spintronic de…
Synergistic coupling in ab initio-machine learning simulations of dislocations
Petr Grigorev, Alexandra M. Goryaeva, Mihai-Cosmin Marinica +2
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing me…