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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…
Using Non-covalent Interactions to Test Precision of Projector-Augmented Wave Data Sets
Sirous Yourdkhani, Jiri Klimes
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic s…
Binding energies of molecular solids from fragment and periodic approaches
J. Hofierka, J. Klimes
We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory (MP2). We obtain the energies within many-bod…
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…
Efficient and accurate description of adsorption in zeolites
Jiří Klimeš, David P. Tew
Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation with singles corrections scheme (R…