250 citations · 973 across the 45 of their papers we have counts for
4 papers · 1 filter
3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
Andrey Asadchev, Edward F. Valeev
We report an implementation of the McMurchie-Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular mo…
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…
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…
Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals
Andrey Asadchev, Edward F. Valeev
To improve the efficiency of Gaussian integral evaluation on modern accelerated architectures FLOP-efficient Obara-Saika-based recursive evaluation schemes are optimized for the me…