2 papers
physics.comp-ph2024
Thermalized and mixed meanfield ADP potentials for magnesium hydrides
M. Molinos, M. Ortiz, M. P. Ariza
We develop meanfield approximation and numerical quadrature schemes for the evaluation of Angular-Dependent interatomic Potentials (ADPs) for magnesium and magnesium hydrides at fi…
physics.chem-ph2022
Interatomic-Potential-Free, Data-Driven Molecular Dynamics
J. Bulin, J. Hamaekers, M. P. Ariza +1
We present a Data-Driven (DD) paradigm that enables molecular dynamics calculations to be performed directly from sampled force-field data such as obtained, e.g., from ab initio ca…