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Roadmap on Advancements of the FHI-aims Software Package
Authors:
Joseph W. Abbott,
Carlos Mera Acosta,
Alaa Akkoush,
Alberto Ambrosetti,
Viktor Atalla,
Alexej Bagrets,
Jörg Behler,
Daniel Berger,
Hannah Bertschi,
Björn Bieniek,
Jonas Björk,
Volker Blum,
Saeed Bohloul,
Connor L. Box,
Nicholas Boyer,
Danilo Simoes Brambila,
Gabriel A. Bramley,
Kyle R. Bryenton,
María Camarasa-Gómez,
Christian Carbogno,
Fabio Caruso,
Sucismita Chutia,
Michele Ceriotti,
Gábor Csányi,
William Dawson
, et al. (181 additional authors not shown)
Abstract:
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any level that follows. The software package FHI-aims has proven to be a game changer for accurate free-energy calculations because of its scalability, numerical precis…
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Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any level that follows. The software package FHI-aims has proven to be a game changer for accurate free-energy calculations because of its scalability, numerical precision, and its efficient handling of density functional theory (DFT) with hybrid functionals and van der Waals interactions. It treats molecules, clusters, and extended systems (solids and liquids) on an equal footing. Besides DFT, FHI-aims also includes quantum-chemistry methods, descriptions for excited states and vibrations, and calculations of various types of transport. Recent advancements address the integration of FHI-aims into an increasing number of workflows and various artificial intelligence (AI) methods. This Roadmap describes the state-of-the-art of FHI-aims and advancements that are currently ongoing or planned.
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Submitted 20 April, 2026; v1 submitted 30 April, 2025;
originally announced May 2025.
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Solvers for Large-Scale Electronic Structure Theory: ELPA and ELSI
Authors:
Petr Karpov,
Andreas Marek,
Tobias Melson,
Alexander Pöppl,
Victor Wen-zhe Yu,
Ben Hourahine,
Alberto Garcia,
William Dawson,
Yi Yao,
William Huhn,
Jonathan Moussa,
Sam Hall,
Reinhard Maurer,
Uthpala Herath,
Konstantin Lion,
Sebastian Kokott,
Volker Blum
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 architect…
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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.
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Submitted 4 February, 2025;
originally announced February 2025.
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Parallelized Solution Method of the Three-dimensional Gravitational Potential on the Yin-Yang Grid
Authors:
Marius Almanstoetter,
Tobias Melson,
H. -Thomas Janka,
Ewald Mueller
Abstract:
We present a new method for solving the three-dimensional gravitational potential of a density field on the Yin-Yang grid. Our algorithm is based on a multipole decomposition and completely symmetric with respect to the two Yin-Yang grid patches. It is particularly efficient on distributed-memory machines with a large number of compute tasks, because the amount of data being explicitly communicate…
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We present a new method for solving the three-dimensional gravitational potential of a density field on the Yin-Yang grid. Our algorithm is based on a multipole decomposition and completely symmetric with respect to the two Yin-Yang grid patches. It is particularly efficient on distributed-memory machines with a large number of compute tasks, because the amount of data being explicitly communicated is minimized. All operations are performed on the original grid without the need for interpolating data onto an auxiliary spherical mesh.
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Submitted 12 July, 2018; v1 submitted 12 June, 2018;
originally announced June 2018.