English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

A first-principles study of the adsorption of a single water molecule on alayer of graphitic carbon nitride employing an embedding approach is presented.The embedding approach involves an algorithm to obtain localized Wannierorbitals of various types expanded in a plane-wave basis and intrinsic atomicorbital projectors. The localized occupied orbitals are employed in combinationwith unoccupied natural orbitals to perform many-electron perturbation theorycalculations of local fragments. The fragments are comprised of a set oflocalized orbitals close to the adsorbed water molecule. Although the surfacemodel contains more than 100 atoms in the simulation cell, the employedfragments are small enough to allow for calculations using high-level theoriesup to the coupled cluster ansatz with single, double and perturbative tripleparticle-hole excitation operators (CCSD(T)). To correct for the missinglong-range correlation energy contributions to the adsorption energy, we embedCCSD(T) theory into the direct random phase approximation, yielding rapidlyconvergent adsorption energies with respect to the fragment size. Convergenceof computed binding energies with respect to the virtual orbital basis set isachieved employing a number of recently developed techniques. Moreover, wediscuss fragment size convergence for a range of approximate many-electronperturbation theories. The obtained benchmark results are compared to a numberof density functional calculations.

Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: the case of water on graphitic carbon nitride