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physics.comp-ph2020
A GPU-Accelerated Fast Summation Method Based on Barycentric Lagrange Interpolation and Dual Tree Traversal
Leighton Wilson, Nathan Vaughn, Robert Krasny
We present the barycentric Lagrange dual tree traversal (BLDTT) fast summation method for particle interactions. The scheme replaces well-separated particle-particle interactions b…
physics.comp-ph2020
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…