Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures
AS Banerjee - Journal of the Mechanics and Physics of Solids, 2021 - Elsevier
We formulate and implement Helical Density Functional Theory (Helical DFT)—a self-
consistent first principles simulation method for nanostructures with helical symmetries. Such …
consistent first principles simulation method for nanostructures with helical symmetries. Such …