45 citations · 182 across the 10 of their papers we have counts for
10 papers
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…
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…
The Final State of the Thermal Evolution of Free-Floating Giant Planet
R. Szczęśniak, M. W. Jarosik, M. Szczęśniak +1
In the paper, we have discussed the problem of the existence of the metallic hydrogen in the superconducting state inside the cold giant planet. We have shown that the {\it cold} p…
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…
Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory
Łukasz Rajchel, Piotr S. Żuchowski, Małgorzata M. Szcześniak +1
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulate…
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…
The First Steps of Radio Astronomy in Czestochowa
M. Jarosik, S. Starzynski, M. Szczesniak +2
In the paper, technical documentation and the principle of operation is presented. "KLAUDIA" radio telescope was built in Rabka in 2007 and it is used to receive secondary radio wa…