GPU acceleration of non-equilibrium Green’s function calculation using OpenACC and CUDA FORTRAN

Jia Yin, Khaled Z. Ibrahim, Mauro Del Ben, Jack Deslippe, Yang-hao Chan, Chao Yang, School of Mathematical Sciences, Fudan University, Applied Mathematics , Computational Research Division , Lawrence Berkeley National Laboratory, National Energy Research Scientific Computing Center , Lawrence Berkeley National Laboratory, Institute of Atomic and Molecular Sciences, Academia Sinica

The International Journal of High Performance Computing Applications

Published online on July 08, 2026

Abstract

The International Journal of High Performance Computing Applications, Ahead of Print.
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 significant computational challenges due to its high computational ...