Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session H71: Poster Session I (2:00pm - 4:00pm)
2:00 PM,
Tuesday, March 16, 2021
Abstract: H71.00185 : PyFLOSIC - User-friendly Python implementation of the Fermi-Löwdin orbital self-interaction correction*
Presenter:
Kai Trepte
(SUNCAT, Stanford University)
Authors:
Kai Trepte
(SUNCAT, Stanford University)
Sebastian Schwalbe
(Institute of Theoretical Physics, TU Bergakademie Freiberg)
Jakob Kraus
(Institute of Theoretical Physics, TU Bergakademie Freiberg)
Jens Kortus
(Institute of Theoretical Physics, TU Bergakademie Freiberg)
Susi Lehtola
(Molecular Sciences Software Institute)
favor of modular open-source projects dedicated to accomplishing specific tasks,
which can be interfaced together to obtain versatile software capable of solving challenging problems.
As part of this greater movement, we present PyFLOSIC [1],
an open-source, user-friendly Python implementation of
the Fermi-Löwdin orbital self-interaction correction (FLO-SIC)
guided by the Zen of Python [2], enabling complex workflows with just a few lines of code.
Our code builds on top of the PySCF
electronic structure program, inheriting its major features such as
the support of Gaussian-type basis sets with high angular momentum
and any functionals within the local density approximation (LDA),
generalized-gradient approximation (GGA), and meta-GGA approximation
provided by the LibXC or XCFun libraries.
PyFLOSIC is able to automatically generate initial guesses for the Fermi-orbital
descriptors (FODs) that are necessary to run FLO-SIC calculations.
Moreover, the FODs can be optimized at any of the aforementioned levels of density functional approximations.
[1] S. Schwalbe et al., J. Chem. Phys. 153, 084104 (2020).
[2] "Zen of Python" means the 19 guiding principles of Python.
*PyFLOSIC has been funded by the DFG,
- Project-ID 421663657-KO 1924/9-1
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