43 citations · 46 across the 5 of their papers we have counts for
5 papers
Vacancy-free cubic superconducting NbN enabled by quantum anharmonicity
Eva Kogler, Mihir R. Sahoo, Chia-Nien Tsai +10
Niobium nitride (NbN) is renowned for its exceptional mechanical, electronic, magnetic, and superconducting properties. The ideal 1:1 stoichiometric -NbN cubic phase, however, i…
Understanding solid nitrogen through machine learning simulation
Marcin Kirsz, Ciprian G. Pruteanu, Peter I. C. Cooke +1
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of . The potential is trained only on high qual…
Developments and Further Applications of Ephemeral Data Derived Potentials
Pascal T. Salzbrenner, Se Hun Joo, Lewis J. Conway +5
Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP), whic…
Calculating the Raman Signal Beyond Perturbation Theory for a Diatomic Molecular Crystal
Peter I. C. Cooke, Ioan B. Magdău, Graeme J. Ackland
We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We…
The raman signal of a hindered rotor
Peter I. C. Cooke, Ioan B. Magdǎu, Miriam Peña-Alvarez +6
We present a method for calculation of Raman modes of the quantum solid phase I solid hydrogen and deuterium. We use the mean-field assumption that the quantised excitations are lo…