66 citations · 227 across the 19 of their papers we have counts for
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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…
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…
Ab initio study of strain-driven vacancy clustering in aluminum
Sayan Bhowmik, Abhiraj Sharma, Andrew J. Medford +2
We present a first principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the…
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…
Torsional strain engineering of transition metal dichalcogenide nanotubes: An ab initio study
Arpit Bhardwaj, Abhiraj Sharma, Phanish Suryanarayana
We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five s…
Torsional moduli of transition metal dichalcogenide nanotubes from first principles
Arpit Bhardwaj, Abhiraj Sharma, Phanish Suryanarayana
We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-…