250 citations · 973 across the 45 of their papers we have counts for
3 papers · 1 filter
High-performance evaluation of high angular momentum 4-center Gaussian integrals on modern accelerated processors
Andrey Asadchev, Edward F. Valeev
We present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta () and arbitrary contraction degre…
Economical Quasi-Newton Self Consistent Field Solver
Samuel A. Slattery, Kshitijkumar Surjuse, Edward F. Valeev
We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient (Fock matrix) evaluations. The solver optimizes orthogonal orbitals by sequences of u…
Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional Theory
David B. Williams-Young, Andrey Asadchev, Doru Thom Popovici +5
With the growing reliance of modern supercomputers on accelerator-based architectures such a GPUs, the development and optimization of electronic structure methods to exploit these…