Papers › PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction
PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction
Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus, Jens Kortus, Kai Trepte, Susi Lehtola
The archive published only this paper's code-link row. Authors, date and abstract are from arXiv's metadata (CC0), read from the Kaggle arXiv metadata snapshot of 2026-09-12 where its title matched the archive's; the title is the archive's.
We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-L\"owdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulation of chemistry frame-work (PySCF) electronic structure and quantum chemistry code. Thanks to PySCF, PyFLOSIC can be used with any kind of Gaussian-type basis set, various kinds of radial and angular quadrature grids, and all exchange-correlation functionals within the local density approximation (LDA), generalized-gradient approximation (GGA), and meta-GGA provided in the Libxc and XCFun libraries. A central aspect of FLO-SIC are Fermi-orbital descriptors, which are used to estimate the self-interaction correction. Importantly, they can be initialized automatically within PyFLOSIC and optimized with an interface to the atomic simulation environment, a Python library which provides a variety of powerful gradient-based algorithms for geometry optimization. Although PyFLOSIC has already facilitated applications of FLO-SIC to chemical studies, it offers an excellent starting point for further developments in FLO-SIC approaches, thanks to its use of a high-level programming language and pronounced modularity.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections