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20222026
most citedChemical bonding in large systems using projected population analysis from real-space density functional theory calculations

1 citations · 1 across the 6 of their papers we have counts for

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cond-mat.mtrl-sci2026

Towards exascale fully relativistic pseudopotential density functional theory calculations enabled by mixed-precision computation and compressed-communication using residual based subspace iteration

Nikhil Kodali, Gourab Panigrahi, Nishant Gupta +6

Materials exhibiting noncollinear magnetism or strong spin-orbit-coupling underpin many spintronic and topological applications, but their simulations require complex two-component…

physics.comp-ph2026

Accelerating finite-element-based projector augmented-wave DFT calculations with scalable GPU-centric computational methods

Kartick Ramakrishnan, Phani Motamarri

Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and tw…