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Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scali...
The development of novel double-hybrid density functionals offers new levels of accuracy, and is leading to fresh insights into the fundamental properties of matter.... -
Data publication: Non-empirical mixing coefficient for hybrid XC functionals ...
The density values from KS-DFT simulations presented in the paper by Moldabekov et al., J. Phys. Chem. Lett. 2023, 14, 5, 1326–1333 -
Data publication: Assessing the accuracy of hybrid exchange-correlation funct...
This repository contains the DFT simulation results presented in the article "Assessing the accuracy of hybrid exchange-correlation functionals for the density response of...
