Software

FZJ-2025-05679

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png SimLabQuantumMaterials/LibNEGF.jl: LibNEGF.jl v0.1.0

Di Napoli, E. A. (Corresponding author)FZJ* ; Conrads, C.FZJ* ; Ramirez Hidalgo, G.FZJ*

2025

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Please use a persistent id in citations: doi:10.5281/ZENODO.17714138

Abstract: Version 0.1.0 - November 2025<ul><li>Implementation of sequential RGF for block tridiagonal systems. This can use threading only via BLAS calls.</li><li>Implementation of a parallel version of RGF, also for block tridiagonal systems, that can use Julia threads. We call this algorithmic alternative DDRGF.</li><li>Implementation of a recursive solution to the Keldysh problem, for block tridiagonal systems. We call this algorithm RKD throughout the code.</li><li>The BLAS calls have been encapsulated via a backend, which can use CPUs or Apple GPUs (via the Metal.jl package). This will allow easy portation to Nvidia GPUs via CUDA.jl.</li><li>Tests are continuously used via the Test package.</li><li>Timings in the benchmarks are implemented via the TimerOutputs package.</li></ul>

Keyword(s): Numerical Linear Algebra ; Non Equilibrium Green's Function Method ; Recursive Green's Function Method ; Dyson ; Keldysh

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
2. Simulation and Data Laboratory Quantum Materials (SDLQM) (SDLQM) (SDLQM)

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