mleucke

Analytic Continuation Component of GreenX published in JOSS

We’re excited to announce the publication of our latest paper in the Journal of Open Source Software: M. Leucke, R. L. Panadés-Barrueta, E. E. Bas, D. Golze, “Analytic continuation component of the GreenX library: robust Padé approximants with symmetry constraints”, Journal of Open Source Software 2025, 10 (109), 7859. The paper presents GX-AC, a newContinue reading “Analytic Continuation Component of GreenX published in JOSS”

Accelerating Resolution-of-the-Identity with NAOs on GPUs

Check out our contribution: F. A. Delesma, M. Leucke, R. L. Panadés-Barrueta, D. Golze, “GPU Acceleration of Three-Center Coulomb Integral Evaluation with Numeric Atom-Centered Orbitals”, NIC Symposium 2025 Proceedings, Vol. 52, p. 113-123 In this proceedings contribution, we tackle a key performance bottleneck in electronic structure calculations: the evaluation of three-center Coulomb integrals (3c-CIs) whenContinue reading “Accelerating Resolution-of-the-Identity with NAOs on GPUs”

Catalyzing Electronic Structure Calculations: Unveiling the Power of Separable RI

We are delighted to announce our latest research published by JCP https://doi.org/10.1063/5.0184406. In this study, we implemented a separable resolution-of-identity (RI) scheme within an all-electron numeric atom-centered orbital framework, as proposed by Duchemin and Blase. The separable RI scheme maintains the accuracy of the standard global RI method, enabling the formulation of cubic-scaling random phaseContinue reading “Catalyzing Electronic Structure Calculations: Unveiling the Power of Separable RI”

Participation at the Helmholtz GPU Hackathon

Our entire group, recently participated in the Helmholtz GPU Hackathon held at Forschungszentrum Jülich. Our main objective was to offload the demanding computational tasks performed by the Resolution of Identity (RI) routines in FHIaims to GPUs using CUDA. We not only succeeded in implementing GPU support within the RI routines, but we also had anContinue reading “Participation at the Helmholtz GPU Hackathon”