1k citations · 2.5k across the 20 of their papers we have counts for
21 papers
Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
Benran Zhang, Daniel Weinberg, Chih-En Hsu +9
Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum…
GPU acceleration of non-equilibrium Green's function calculation using OpenACC and CUDA FORTRAN
Jia Yin, Khaled Z. Ibrahim, Mauro Del Ben +3
The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses…
Fully relativistic /Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
Bradford A. Barker, Jack Deslippe, Johannes Lischner +5
Computing the quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating c…
In-Situ Assessment of Device-Side Compute Work for Dynamic Load Balancing in a GPU-Accelerated PIC Code
Michael E. Rowan, Axel Huebl, Kevin N. Gott +4
Maintaining computational load balance is important to the performant behavior of codes which operate under a distributed computing model. This is especially true for GPU architect…
Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS
Rahulkumar Gayatri, Stan Moore, Evan Weinberg +5
The exascale race is at an end with the announcement of the Aurora and Frontier machines. This next generation of supercomputers utilize diverse hardware architectures to achieve t…
A Molecular-MNIST Dataset for Machine Learning Study on Diffraction Imaging and Microscopy
Yan Zhang, Steve Farrell, Michael Crowley +2
An image dataset of 10 different size molecules, where each molecule has 2,000 structural variants, is generated from the 2D cross-sectional projection of Molecular Dynamics trajec…