ArticleJournal of chemical theory and computation2025
Acceleration of the Relativistic Dirac-Kohn-Sham Method with GPU: A Pre-Exascale Implementation of BERTHA and PyBERTHA.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.Journal of chemical theory and computation · 2026Article
- Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac-Kohn-Sham Theory: Solvation of Lead Halides.Journal of chemical theory and computation · 2026Article
- Automatic Generation of Density-Fitting Auxiliary Basis Sets for All-Electron Dirac-Kohn-Sham Calculations.The journal of physical chemistry. A · 2025Article
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Authors and funding
7 authors.
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Abstract
In this paper, we present the recent advances in the computation of the Dirac-Kohn-Sham (DKS) method of the BERTHA code. We show here that the simple underlined structure of the FORTRAN code also favors efficient porting of the code to GPUs, leading to a particularly efficient hybrid CPU/GPU implementation (OpenMP/OpenACC), where the most computationally intensive part for DKS matrix evaluation (three-center two-electron integrals evaluated via the McMurchie-Davidson scheme) is efficiently offloaded to the GPU via compiler directives based on the OpenACC programming model. This scheme in combination with the use of a linear algebra library optimized for GPUs (cuBLAS, cuSOLVER) significantly accelerates the DKS calculations. In addition, the low-level integral kernel developed here at FORTRAN level was used to port our real-time DKS (RT-TDDKS) implementation based on Python (PyBERTHART) for the utilization of the GPU. The results obtained on the new Tier-0 EuroHPC supercomputer (LEONARDO) of the CINECA Supercomputing Centre with a single NVIDIA A100 card are very satisfactory. We achieve a speedup up to 30 for Au
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