Post doctoral offer: Modeling antibody/antigen assemblies
Host Laboratory: Joliot Institute, CEA-Saclay and Paris-Saclay University, France. Collaboration with SANOFI and CEA-Grenoble. Position open on March 2021. Targeting specific monoclonal antibodies can be routinely achieved, however increasing the antigen [...]
Pilot Study Project of BigDFT awarded on Fugaku Supercomputer in Japan
A project which plans to utilize BigDFT to study potential inhibitors of the SARS-CoV-2 virus was approved as a Pilot Study Project for the new Fugaku supercomputer [1]. The Fugaku supercomputer, [...]
BigDFT webinar in the MaX Centre Webinar of Flagship Codes series
In this webinar, titled “Flexibilities of Wavelets for Electronic Structure Calculations in Large Systems", we will present some of the features that have been made possible by the peculiar properties [...]
Paper “Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations” published by Laura Ratcliff et al. in The Journal of Chemical Physics
The BigDFT project was started in 2005 with the aim of testing the advantages of using a Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with pseudopotentials. This [...]
Granted 15 million CPU hours on Joliot-Curie supercomputer to search inhibitors of COVID-19
Researchers from the Grenoble Interdisciplinary Research Institute (IRIG) and the CEA's Joliot Institute are working on the search of inhibitors in COVID-19. The SPIKE protein allows the virus to penetrate the [...]
Paper “Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding” published by William Dawson et al. in Journal of Chemical Theory and Computation
With the development of low order scaling methods for performing Kohn–Sham density functional theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of [...]
Awarded the MaX Centre for Materials design at the Exascale (MaX-2) EU HPC Center of Excellence
MaX is a user-focused, problem-oriented European Centre of Excellence (call H2020 INFRAEDI-02-2018 - HPC PPP - Centres of Excellence on HPC) aimed to disenthrall the EU leadership in materials modelling, simulations, [...]
GPU-accelerated BigDFT available in NVIDIA NGC Catalog
The GPU-accelerated BigDFT container is now available for download from the NVIDIA GPU Cloud. The BigDFT container is optimized and tested for reliability to run on NVIDIA Pascal™- and NVIDIA Volta-powered [...]
