11 citations · 21 across the 4 of their papers we have counts for
4 papers · 1 filter
Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
Khanh Ngoc Pham, Marcin Modrzejewski, Jiří Klimeš
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high q…
Efficient calculation of dispersion energy for multireference systems with Cholesky decomposition. Application to excited-state interactions
Michał Hapka, Agnieszka Krzemińska, Marcin Modrzejewski +2
We propose an algorithm, that scales with the fifth power of the system size, for computing the second-order dispersion energy for monomers described with multiconfigurational wave…
F-12 density matrices and cumulants from the explicitly connected coupled-cluster theory
Aleksandra M. Tucholska, Marcin Modrzejewski, Robert Moszynski
We present the expansion to the expectation value coupled cluster theory (XCC) to the wavefunctions that include the inter electronic distances explicitly. We have extende…
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…