PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction
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...
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| Published in | The Journal of chemical physics Vol. 153; no. 8; pp. 084104 - 84117 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Melville
American Institute of Physics
28.08.2020
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0021-9606 1089-7690 1089-7690 |
| DOI | 10.1063/5.0012519 |
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| 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. |
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| AbstractList | 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. 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.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. |
| Author | Lehtola, Susi Schwalbe, Sebastian Kraus, Jakob Fiedler, Lenz Kortus, Jens Trepte, Kai |
| Author_xml | – sequence: 1 givenname: Sebastian surname: Schwalbe fullname: Schwalbe, Sebastian organization: Institute of Theoretical Physics, TU Bergakademie Freiberg – sequence: 2 givenname: Lenz surname: Fiedler fullname: Fiedler, Lenz organization: Institute of Theoretical Physics, TU Bergakademie Freiberg – sequence: 3 givenname: Jakob surname: Kraus fullname: Kraus, Jakob organization: Institute of Theoretical Physics, TU Bergakademie Freiberg – sequence: 4 givenname: Jens surname: Kortus fullname: Kortus, Jens email: jens.kortus@physik.tu-freiberg.de organization: Institute of Theoretical Physics, TU Bergakademie Freiberg – sequence: 5 givenname: Kai surname: Trepte fullname: Trepte, Kai organization: Department of Physics, Central Michigan University – sequence: 6 givenname: Susi surname: Lehtola fullname: Lehtola, Susi email: susi.lehtola@alumni.helsinki.fi organization: Department of Chemistry, University of Helsinki |
| BackLink | https://www.osti.gov/biblio/1650209$$D View this record in Osti.gov |
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| Snippet | We present pyflosic, an open-source, general-purpose python implementation of the Fermi–Löwdin orbital self-interaction correction (FLO-SIC), which is based on... We present pyflosic, an open-source, general-purpose python implementation of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC), which is based on... |
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| SubjectTerms | Algorithms Approximation Computer simulation Electronic structure High level languages Mathematical analysis Modularity Optimization Programming languages Python Quadratures Quantum chemistry |
| Title | PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction |
| URI | http://dx.doi.org/10.1063/5.0012519 https://www.proquest.com/docview/2436628056 https://www.proquest.com/docview/2439633878 https://www.osti.gov/biblio/1650209 |
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