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6: ELF and FOD geometry of the LiH molecule. The STO-3G basis set and an one-shot FLO-SIC calculation with a maximum of 600 self-consistency iterations, a self-consistency accuracy of 10 −6 and a numerical grid level of 4 has been used to calculate the data visualized here.
Source publication
This thesis presents an implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) based on the open-source quantum chemistry code PySCF. Using this implementation, the performance of FLO-SIC calculations based on LDA, GGA and mGGA functionals are investigated.
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Citations
... This work describes PYFLOSIC, an open-source, PYTHON-based implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC). [9][10][11][12] The core routines of PYFLOSIC were developed during Lenz Fiedler's master's thesis, 13 and the code is freely available on GITHUB (https://github.com/pyflosic/pyflosic). PYFLOSIC builds on the PYTHON simulation of chemistry framework (PYSCF), 7,14 which is an open-source electronic structure and quantum chemistry code written primarily in PYTHON. As a general-purpose quantum chemistry program, PYSCF already contains a vast number of methods. ...
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.
... This work describes PyFLOSIC, an open-source, Python-based implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC). [9][10][11][12] The core routines of PyFLOSIC were developed during Lenz Fiedler's master's thesis, 13 and the code is freely available on GitHub (https://github.com/pyflosic/ pyflosic). ...
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 (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.
arXiv:1905.02631
