45 citations · 185 across the 10 of their papers we have counts for
10 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…
Range-separated meta-GGA functional designed for noncovalent interactions
Marcin Modrzejewski, Grzegorz Chałasiński, Małgorzata M. Szczęśniak
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density g…
A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
Marcin Modrzejewski, Michał Lesiuk, Łukasz Rajchel +2
We present a physically motivated correlation functional belonging to the meta-generalized gradient approximation (meta-GGA) rung, which can be supplemented with long-range dispers…
Notes on ab initio investigation of the CrH molecule and its interaction with He
Jacek Kłos, Michał Hapka, Grzegorz Chałasiński
Potential and dipole moment curves for the CrH(X) molecule were obtained at the internally-contracted multi-reference configuration interaction with single and double excita…
Density-Dependent Onset of the Long-Range Exchange: A Key to Donor-Acceptor Properties
Marcin Modrzejewski, Grzegorz Chałasiński, Małgorzata M. Szczęśniak
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered ba…
First-principle interaction potentials for metastable He(S) and Ne(P) with closed-shell molecules. Application to Penning-Ionizing systems
Michał Hapka, Grzegorz Chalasinski, Jacek Kłos +1
We present new interaction potential curves, calculated from first-principle, for the HeS)H and HeS)Ar systems, relevant in Penning's ionization experiments…
Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities
Łukasz Rajchel, Piotr S. Żuchowski, Michał Hapka +3
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives…
A DFT Approach to Non-Covalent Interactions via Monomer Polarization and Pauli Blockade
Łukasz Rajchel, Piotr S. Żuchowski, Małgorzata M. Szcześniak +1
We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and comb…