We are delighted to announce the publication of our recent paper, “Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations”. This groundbreaking research introduces the GX-TimeFrequency component, originating from the NOMAD Center of Excellence. Our work showcases the robustness of minimax time and frequency grids, tailored specifically for Green’s function-basedContinue reading “GreenX Library’s new milestone: Efficient grids for RPA and GW calculations”
Jannis joined our group as PhD student.
Check out our latest publication https://pubs.acs.org/doi/10.1021/acs.jctc.3c00555
We are pleased to announce the publication of our recent paper, “Accelerating core-level GW calculations by combining the contour deformation approach with the analytic continuation of W”. This novel work introduces the CD-WAC method, combining contour deformation (CD) with an analytic continuation of the screened Coulomb interaction W, effectively reducing the scaling of CD fromContinue reading “Introducing CD-WAC: core-level GW calculations just got faster”
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”
We are looking for a PhD student, who is interested in code development and application of the developed methods to next-generation quantum materials. The application deadline is February 03, 2023. More information on the position and instructions how to apply can be found https://psi-k.net/jobs/2-phd-positions-at-tu-dresden-in-application-and-d.
Moritz just joined our group as PhD student.
We just published a paper about “Benchmark of GW Methods for Core-Level Binding Energies” https://pubs.acs.org/doi/10.1021/acs.jctc.2c00617 and another one about “Combining Renormalized Singles GW Methods with the Bethe–Salpeter Equation for Accurate Neutral Excitation Energies” https://pubs.acs.org/doi/10.1021/acs.jctc.2c00686 with our collaborators from Duke University (USA).
Check out our paper at https://pubs.acs.org/doi/10.1021/acs.chemmater.1c04279. For the brave, try our XPS prediction server at http://nanocarbon.fi/xps to obtain a prediction of carbon-based materials within seconds. A short story is also available here: https://miguelcaro.org/wp/2022/07/13/automated-x-ray-photoelectron-spectroscopy-xps-prediction-for-carbon-based-materials-combining-dft-gw-and-machine-learning/
We are looking for a PhD student, who is interested in code development; more precisely in the development of low-scaling electronic structure methods. The application deadline is May 31, 2022. More information on the position and instructions how to apply can be found here.