289 citations
- University of HelsinkiFI9 papers
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- Institut de Ciència de Materials de BarcelonaES3 papers
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- University of CambridgeGB3 papers
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4 papers · 1 filter
How good are recent density functionals for ground and excited states of one-electron systems?
Sebastian Schwalbe, Kai Trepte, Susi Lehtola
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary c…
Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets
Shivesh Pathak, Ignacio Ema López, Alex J. Lee +4
The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learn…
Applications of a perturbation-aware local correlation method to coupled cluster linear response properties
Ruhee D'Cunha, T. Daniel Crawford
We have investigated the efficacy of two recently proposed variations of the pair-natural-orbital approach to reducing the scaling of coupled cluster property calculations. In part…
Many recent density functionals are numerically ill-behaved
Susi Lehtola, Miguel A. L. Marques
Most computational studies in chemistry and materials science are based on the use of density functional theory. Although the exact density functional is unknown, several density f…