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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 2019Show all

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physics.comp-ph2019★ 195 cited

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

Phani Motamarri, Sambit Das, Shiva Rudraraju +3

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching electrons) using Kohn-Sham den…

cond-mat.mtrl-sci2019★ 26 cited

All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids

Krishnendu Ghosh, He Ma, Vikram Gavini +1

The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first princip…