Cyclic and Helical Symmetry-Adapted Density Functional Theory—Application to the Study of Nanotubes and Their Response to Mechanical Deformations

We present a cyclic and helical symmetry-adapted formulation and large-scale parallel implementation of real-space Kohn-Sham density functional theory (DFT) for 1D nanostructures. This provides tremendous simplification in the study of systems with these symmetries and opens an avenue for understanding the response of low dimensional systems subject to mechanical deformations, e.g., nanotubes subject to axial/torsional/bending deformations. We use the developed framework to study the mechanical properties of transition metal chalcogenides (TMD) nanotubes and their Janus counterparts. We also use it to study the electronic response of the aforementioned nanotubes subject to mechanical deformations.