21 citations · 21 across the 1 of their papers we have counts for
3 papers
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…
Random Phase Approximation Applied to Many-Body Noncovalent Systems
Marcin Modrzejewski, Sirous Yourdkhani, Jiri Klimes
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely…
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…