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cond-mat.mtrl-sci2026
Unified open-boundary electrostatics in real-space density functional theory
Rajat Kumar, David Codony, Phanish Suryanarayana +1
We present an electrostatic formulation in real-space density functional theory that provides a systematic and unified treatment of the open-boundary electrostatics of isolated and…
cond-mat.mtrl-sci2026
Cyclic- and helical-symmetry-adapted phonon formalism within density functional perturbation theory
Abhiraj Sharma, Phanish Suryanarayana
We present a first-principles framework for the calculation of phonons in nanostructures with cyclic and/or helical symmetry. In particular, we derive a cyclic- and helical-symmetr…