We are excited to announce that the preprint of our manuscript “Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials Including Host-Guest Interactions” is now available on ChemRxiv https://doi.org/10.26434/chemrxiv-2024-x8vt1! In this study, we devise robust computational settings for the AIMD-based vibrational spectra of COF-1, and we present a strategy to dissect and analyzeContinue reading “Robust computational protocol for computing and analyzing the vibrational spectra of layered framework materials”
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PhD position available
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 June 28, 2024. More information can be found at https://rb.gy/m6obrg .
Benchmark of Time-Frequency component of GreenX library
The benchmark of the time-frequency component of the recently released GreenX library is finally out! Check our recent publication https://doi.org/10.1103/PhysRevB.109.245101, where we benchmarked the minimax grids for conventional-scaling RPA and low-scaling GW calculations.
Welcome Antonio!
Antonio joined our group as postdoc!
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”
GreenX Library’s new milestone: Efficient grids for RPA and GW calculations
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”
Welcome Jannis!
Jannis joined our group as PhD student.
Our CD-WAC paper has been published in JCTC
Check out our latest publication https://pubs.acs.org/doi/10.1021/acs.jctc.3c00555
Introducing CD-WAC: core-level GW calculations just got faster
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”
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”