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PyFLOSIC: Python-based Fermi-Lowdin orbital self-interaction correction
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DOI：10.1063/5.0012519.png)
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摘要
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We present pyflosic, an open-source, general-purpose python implementation of the Fermi-Lowdin 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.
Keyword:
DENSITY-FUNCTIONAL THEORY
CONSISTENT BASIS-SETS
GENERALIZED GRADIENT APPROXIMATION
ELECTRONIC-ENERGY BANDS
GAUSSIAN-BASIS SETS
ATOMIZATION ENERGIES
MAGNETIC-PROPERTIES
LOCALIZED ORBITALS
SYMMETRY-BREAKING
METAL OXIDES
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3.1
论文数:
7.2W
被引数:
23.2W
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