most citedKohn-Sham accuracy from orbital-free density functional theory via -machine learning

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cond-mat.mtrl-sci2024

Cyclic and helical symmetry-informed machine learned force fields: Application to lattice vibrations in carbon nanotubes

Abhiraj Sharma, Shashikant Kumar, Phanish Suryanarayana

We present a formalism for developing cyclic and helical symmetry-informed machine learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions des…