An electronic structure package based on either plane wave basis or numerical atomic orbitals.
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Updated
May 25, 2024 - C++
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Open-source library for analyzing the results produced by ABINIT
FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.
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Deep neural networks for density functional theory Hamiltonian.
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QUICK: A GPU-enabled ab intio quantum chemistry software package
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