544 citations · 1k across the 12 of their papers we have counts for
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Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Solvers for Large-Scale Electronic Structure Theory: ELPA and ELSI
Petr Karpov, Andreas Marek, Tobias Melson +14
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…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Boron nitride on SiC(0001)
You-Ron Lin, Markus Franke, Shayan Parhizkar +8
In the field of van der Waals heterostructures, the twist angle between stacked two-dimensional (2D) layers has been identified to be of utmost importance for the properties of the…
GPU Acceleration of Large-Scale Full-Frequency GW Calculations
Victor Wen-zhe Yu, Marco Govoni
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations.…
Accurate Frozen Core Approximation for All-Electron Density-Functional Theory
Victor Wen-zhe Yu, Jonathan Moussa, Volker Blum
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fi…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…