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20092026
most citedDFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations

195 citations · 856 across the 41 of their papers we have counts for

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Showing 2017Show all

2 papers · 1 filter

physics.comp-ph2017★ 29 cited

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Phani Motamarri, Vikram Gavini

We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the…

cond-mat.mtrl-sci2017★ 21 cited

Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate

Sambit Das, Vikram Gavini

We use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based ap…