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physics.comp-ph2026
Accelerating finite-element-based projector augmented-wave density functional theory 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…
physics.comp-ph2026
Residual-based Chebyshev filtered subspace iteration for sparse Hermitian eigenvalue problems tolerant to inexact matrix-vector products
Nikhil Kodali, Kartick Ramakrishnan, Phani Motamarri
Chebyshev Filtered Subspace Iteration (ChFSI) is widely used for computing a small subset of extremal eigenpairs from large matrices, particularly when the eigenpairs must be compu…
physics.comp-ph2024
Fast and scalable finite-element based approach for density functional theory calculations using projector-augmented wave method
Kartick Ramakrishnan, Sambit Das, Phani Motamarri
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite…