195 citations · 856 across the 41 of their papers we have counts for
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Tensor-structured algorithm for reduced-order scaling large-scale Kohn-Sham density functional theory calculations
Chih-Chuen Lin, Phani Motamarri, Vikram Gavini
We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized…
Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements
Nelson D. Rufus, Bikash Kanungo, Vikram Gavini
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element…
Treecode-accelerated Green Iteration for Kohn-Sham Density Functional Theory
Nathan Vaughn, Vikram Gavini, Robert Krasny
We present a real-space computational method called treecode-accelerated Green Iteration (TAGI) for all-electron Kohn-Sham Density Functional Theory. TAGI is based on a reformulati…