45 citations · 170 across the 14 of their papers we have counts for
14 papers
Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
Michał Hapka, Aleksandra Tucholska, Marcin Modrzejewski +3
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in…
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…
Efficient adiabatic connection approach for strongly correlated systems. Application to singlet-triplet gaps of biradicals
Daria Drwal, Pavel Beran, Michał Hapka +4
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalizati…
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
Marcin Modrzejewski, Sirous Yourdkhani, Szymon Śmiga +1
The many-body expansion (MBE) of energies of molecular clusters or solids offers a way to detect and analyze errors of theoretical methods that could go unnoticed if only the total…