57 citations · 154 across the 5 of their papers we have counts for
5 papers
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…
All-electron periodic implementation with numerical atomic orbital basis functions: algorithm and benchmarks
Xinguo Ren, Florian Merz, Hong Jiang +5
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) ap…
GPU-Acceleration of the ELPA2 Distributed Eigensolver for Dense Symmetric and Hermitian Eigenproblems
Victor Wen-zhe Yu, Jonathan Moussa, Pavel Kůs +5
The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemi…
Optimizations of the Eigensolvers in the ELPA Library
P. Kus, A. Marek, S. S. Koecher +6
The solution of (generalized) eigenvalue problems for symmetric or Hermitian matrices is a common subtask of many numerical calculations in electronic structure theory or materials…
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects
Andreas Alvermann, Achim Basermann, Hans-Joachim Bungartz +30
We first briefly report on the status and recent achievements of the ELPA-AEO (Eigenvalue Solvers for Petaflop Applications - Algorithmic Extensions and Optimizations) and ESSEX II…