Fiesta: a Gaussian-basis GW and Bethe-Salpeter code


This is a very minimal Fiesta website. Detailed features, benchmark calculations, examples, can be found in the related papers (see Publications list).

Fiesta ad minima. The Fiesta code implements the GW and Bethe-Salpeter formalisms using Gaussian bases and resolution-of-the-identity techniques (RI-SVS density and RI-V Coulomb metric). Dynamical screening contribution to the self-energy is explicitely accounted for through a contour deformation approach. Self-consistency on the wavefunctions is implemented at the static COHSEX level. Tamm-Dancoff approximation (TDA) or full Bethe-Salpeter calculations can be performed. The code presently reads input Kohn-Sham eigenstates from the Orca and NWChem packages. Any DFT code dumping all Kohn-Sham eigenstates (occupied/unoccupied) expressed on a Gaussian basis set can be branched rather straighforwardly onto the Fiesta code.

The Fiesta code implements continuous polarizable models (PCM) and is merged with the Mescal Discrete Polarizable Model (DPM) [see: D'Avino et al., JCTC 2014; Li, D'Avino et al. JPC Lett. 2016] so as to provide embedded GW and Bethe-Salpeter QM/MM formalisms.

The Fiesta code is evolving towards a cubic scaling "space-time" approach following the methodology implemented at the RPA level (see Duchemin, Blase, J. Chem. Phys. 2019, 150, 174120).

Not started yet: periodic boundary conditions. As it stands, Fiesta allows only finite size systems (clusters, molecules) calculations.

Fiesta is not yet an open-source package freely distributed, even though it is shared by a few academic friendly partners.

The Fiesta code is written in F90/MPI. It was initially developed having in mind to run GW/BSE calculations for moderate size systems (~100 atoms) on a standard desk PC (e.g. 8 cores/32 Go) with a reasonable basis (e.g. 6-311G**). If you happen to have access to larger computers, the code has been shown to sustain excellent scaling up to several thousand cores, allowing GW/BSE calculations on several hundred atoms with e.g. aug-cc-pvtz quality basis.       Left image: Performance of one GW iteration for one or two fullerenes (RI-SVS metric, DZP basis). The processor grid size varies from 16 to 61440 cores. 138 TeraFlops were reached for the largest grid (European PRACE project, Ivan Duchemin, L_sim/INAC/CEA/Grenoble).