EUPEX Webinar – Flexibilities of wavelets in BigDFT as a computational basis set for large-scale electronic structure calculations
The EUPEX researchers share their results and lessons learnt!
In collaboration with
11am to 12pm CET
We are organising monthly webinars on the results of EUPEX (full programme here).Our ninth webinar will focus on BigDFT, an open-source HPC application that performs large-scale electronic structure calculations on complex biological systems, enabling high-throughput screening and accelerating discoveries in materials and life sciences.
Registration link here:
https://us06web.zoom.us/meeting/register/vg55Tnw8T7K6shdSQEFP-A
Abstract:
The BigDFT project (https://bigdft.org) was launched in 2005 to explore the use of Daubechies wavelets as a basis set for Kohn–Sham density functional theory (DFT) with pseudopotentials. This work led to the development of the BigDFT code, which combines flexibility, performance, and result precision.
Thanks to the specific properties of wavelets, BigDFT can handle DFT calculations for systems containing many thousands of atoms, with a computational cost that scales linearly with system size. This makes it possible to study electronic structures at an unprecedented scale.
In this webinar, we will highlight the advantages offered by Daubechies wavelets, explain how they enable a localized and simplified description of large-scale systems, and present illustrative applications that demonstrate the power of this approach.
Speaker: Luigi Genovese– Atomistic Simulation Laboratory – CEA Grenoble
Luigi is a Computational Physicist with an education in Theoretical High Energy Physics. His current research focuses on the conception, development, and implementation of new theoretical algorithms and methods that leverage advanced computing resources. These approaches enable large-scale quantum-mechanical calculations across diverse fields, including Solid-State Physics, Quantum Chemistry, and Electronic Structure studies, with applications in Life Sciences and Biology.
Registration link here:
https://us06web.zoom.us/meeting/register/vg55Tnw8T7K6shdSQEFP-A
