Andrey Asadchev
YOU?
Author Swipe
View article: Implementation of McMurchie–Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors
Implementation of McMurchie–Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors Open
We report an implementation of the McMurchie-Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (SIMD) instruction sets. Like in our recent MD implementation…
View article: Implementation of McMurchie-Davidson algorithm for Gaussian AO integrals suited for SIMD processors
Implementation of McMurchie-Davidson algorithm for Gaussian AO integrals suited for SIMD processors Open
We report an implementation of the McMurchie-Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (SIMD) instruction sets. Like in our recent MD implementation…
View article: 3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors Open
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 momenta $l$ and varying degrees of contraction for graphical …
View article: High-performance evaluation of high angular momentum 4-center Gaussian integrals on modern accelerated processors
High-performance evaluation of high angular momentum 4-center Gaussian integrals on modern accelerated processors Open
We present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta ($l\geq4$) and arbitrary contraction degrees on graphical processing units (GPUs) and other accelerat…
View article: Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory Open
With the growing reliance of modern supercomputers on accelerator-based architecture such a graphics processing units (GPUs), the development and optimization of electronic structure methods to exploit these massively parallel resources ha…
View article: Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional Theory
Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional Theory Open
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 massively parallel resources has become a recent priority.…
View article: Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals
Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals Open
To improve the efficiency of Gaussian integral evaluation on modern accelerated architectures FLOP-efficient Obara-Saika-based recursive evaluation schemes are optimized for the memory footprint. For the 3-center 2-particle integrals that …
View article: Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure
Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure Open
The Massively Parallel Quantum Chemistry (MPQC) program is a 30-year-old project that enables facile development of electronic structure methods for molecules for efficient deployment to massively parallel computing architectures. Here, we…