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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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cond-mat.mtrl-sci2015

Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics

Sambit Das, Mrinal Iyer, Vikram Gavini

We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configuration…