Solvers for large-scale electronic structure theory : ELPA and ELSI

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Karpov, Petr and Marek, Andreas and Melson, Tobias and Pöppl, Alexander and Yu, Victor Wen-zhe and Hourahine, Ben and Garcia, Alberto and Dawson, William and Yao, Yi and Huhn, William and Moussa, Jonathan and Hall, Sam and Maurer, Reinhard and Herath, Uthpala and Lion, Konstantin and Kokott, Sebastian and Blum, Volker (2025) Solvers for large-scale electronic structure theory : ELPA and ELSI. Other. arXiv.org. (https://doi.org/10.48550/arXiv.2502.02460)

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Abstract

In this contribution, we give an overview of the ELPA library and ELSI interface, which are crucial elements for large-scale electronic structure calculations in FHI-aims. ELPA is a key solver library that provides efficient solutions for both standard and generalized eigenproblems, which are central to the Kohn-Sham formalism in density functional theory (DFT). It supports CPU and GPU architectures, with full support for NVIDIA and AMD GPUs, and ongoing development for Intel GPUs. Here we also report the results of recent optimizations, leading to significant improvements in GPU performance for the generalized eigenproblem. ELSI is an open-source software interface layer that creates a well-defined connection between "user" electronic structure codes and "solver" libraries for the Kohn-Sham problem, abstracting the step between Hamilton and overlap matrices (as input to ELSI and the respective solvers) and eigenvalues and eigenvectors or density matrix solutions (as output to be passed back to the "user" electronic structure code). In addition to ELPA, ELSI supports solvers including LAPACK and MAGMA, the PEXSI and NTPoly libraries (which bypass an explicit eigenvalue solution), and several others.

ORCID iDs

Karpov, Petr, Marek, Andreas, Melson, Tobias, Pöppl, Alexander, Yu, Victor Wen-zhe, Hourahine, Ben ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, Garcia, Alberto, Dawson, William, Yao, Yi, Huhn, William, Moussa, Jonathan, Hall, Sam, Maurer, Reinhard, Herath, Uthpala, Lion, Konstantin, Kokott, Sebastian and Blum, Volker;
CORE (COnnecting REpositories)