21 citations · 31 across the 3 of their papers we have counts for
3 papers
First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems
Dominik Cieśliński, Michał Przybytek, Grzegorz Chałasiński +1
We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two…
The nature of three-body interactions in DFT: exchange and polarization effects
Michał Hapka, Łukasz Rajchel, Marcin Modrzejewski +3
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange com…
Employing Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent Interactions
Marcin Modrzejewski, Michal Hapka, Grzegorz Chalasinski +1
We devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel type has the exact seco…