Year: 2020
Type: article
Abstract: We present pyflosic, an open-source, general-purpose python implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC), which is based on the python simulation of chemistry framework (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, generalized-gradient approximation (GGA), and meta-GGA provided in the libxc and xcfun libraries. A central aspect of FLO-SIC is the Fermi-orbital descriptors, which are used to estimate the self-interaction correction. Importantly, they can be initialized automatically within pyflosic; they can also be optimized within pyflosic with an interface to the atomic simulation environment, a python library that 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/5.0012519
Authors: Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus, Jens Kortus, Kai Trepte, Susi Lehtola
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Awards: G2684136803, PyFLOSIC: OpenSource Implementierung der FermiLöwdinSelbstwechselwirkungskorrektur zur Nutzung in PySCF, FLO-SIC: EFFICIENT DENSITY FUNCTIONAL THEORY CALCULATIONS WITHOUT SELF-INTERACTION, SFB 920: Multifunktionale Filter für die Metallschmelzefiltration ein Beitrag zu Zero Defect Materials
OpenAlex ID: W3017790468