most citedOrbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method

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cond-mat.mtrl-sci2022

Carbon phase diagram with empirical and machine learned interatomic potentials

George Marchant, Bora Karasulu, Livia B. Partay

In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing…