289 citations
- University of HelsinkiFI9 papers
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Showing 2022 · physics.chem-phShow all
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physics.chem-ph2022★ 17 cited
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…
physics.chem-ph2022★ 5 cited
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…