Lecture (Plenary/Keynote)

FZJ-2025-05524

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Linear-Scaling Green Function DFT Calculations using KKRnano - A hands-on workshop

Baumeister, P. F. (Corresponding author)FZJ*

2025

Abstract: This lecture is an introduction to linear-scaling density functional theory (DFT) calculations in the framework of the Korringa-Kohn-Rostoker (KKR) multiple scattering method.We specifically focus onto the Green's function DFT implementation KKRnano.This includes aspects like field of application, representation of physical quantities, range-based truncation, parallelization in distributed memory and GPU acceleration.The slides are useful for an introductory talk before teaching the basic handling of KKRnano.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)
2. Quanten-Theorie der Materialien (IAS-1)

Research Program(s):

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

Appears in the scientific report 2025

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