Category Archives: Uncategorized

Check out our paper at https://doi.org/10.1021/acs.jctc.4c01021. Our study proposes a robust computational workflow for dissecting the vibrational spectra of layered framework materials into contributions from the guest (solvent) molecules, molecular components of the material, and the bonds connecting them. We also give a detailed overview on the optimal settings for calculating AIMD-based vibrational spectra ofContinue reading “Our study on vibrational spectroscopy calculations for layered framework materials is now out in Journal of Chemical Theory and Computation!”

Johannes joined our group as PhD student. As part of the CRC 1415, he will work on vibrational spectroscopy methods for 2D materials.

The project “Accurate simulations of photochemical and photophysical processes at materials interfaces (PhotoMat)” recently received funding via an ERC Starting grant. Find out more: https://shorturl.at/dLDOb

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”

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 .

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.

Antonio joined our group as postdoc!

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”

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.