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 . The Fugaku supercomputer, [...]
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 [...]
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 [...]
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 [...]
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 [...]
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, [...]
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 [...]
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