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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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physics.comp-ph2025

invDFT: A CPU-GPU massively parallel tool to find exact exchange-correlation potentials from groundstate densities

Vishal Subramanian, Bikash Kanungo, Vikram Gavini

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-corr…

physics.comp-ph2025★ 1 cited

An Atomic Cluster Expansion Potential for Twisted Multilayer Graphene

Yangshuai Wang, Drake Clark, Sambit Das +5

Twisted multilayer graphene, characterized by its moiré patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machin…