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20152026
most citedDFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations

195 citations · 418 across the 17 of their papers we have counts for

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Showing 2022 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2022★ 8 cited

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low rank approximation of the dielectric matrix

Sambit Das, Vikram Gavini

We present an efficient preconditioning technique for accelerating the fixed point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditione…

cond-mat.mtrl-sci2022★ 74 cited

Roadmap on Electronic Structure Codes in the Exascale Era

Vikram Gavini, Stefano Baroni, Volker Blum +38

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…