MaX #webinar on Nov. 12 – BigDFT Project

11 Nov MaX #webinar on Nov. 12 – BigDFT Project

On the 12 of Nov. 2020, a webinar by our colleagues from the MaX Center about “The Flexibilities of Wavelets for Electronic Structure Calculcations in Large systems” will present some of the features that have been made possible by the peculiar properties of Daubechies wavelets. In particular, the attention is focused on the usage of DFT for large-scale systems.

The BigDFT project started in 2005 with the aim of testing the advantages of using a Daubechies wavelet basis set for Kohn–Sham DFT with pseudopotentials. This project led to the creation of the BigDFT code, which employs a computational approach with optimal features of flexibility, performance, and precision of the results. BigDFT is an electronic structure pseudopotential code that employs Daubechies wavelets as a computational basis, designed for usage on massively parallel architectures.

The BigDFT package has been used in production for eight years, mainly in the domain of structure prediction calculations. Among the various actions, the entire code package has been restructured and redesigned such as to be distributed as a collection of independent pieces of software, packaged in separated modules, some of which have already been used and linked in third party software, with MaX flagship codes Quantum ESPRESSO and SIESTA among them.

The MaX webinar will show how the localized description of the KS problem, emerging from the features of the basis set, is helpful in providing a simplified description of large-scale electronic structure calculations. During the presentation, the webinar will highlight how the MaX consortium enabled the possibility of the implementation of advanced functionalities in the context of pre-exascale computing. One of the contributions, by A. Degomme, will also focus on “Software approach of BigDFT: from modularization to containers. AiiDA workflows with PyBigDFT“.

The target of the webinar is composed by Computational Physicists, Quantum chemists, Material Scientists. Anyone interested in the a uncommon usage of DFT calculations. Info and registration at http://www.max-centre.eu/webinar/flexibilities-wavelets-electronic-structure-calculations-large-systems.