[HTML][HTML] Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride
A first-principles study of the adsorption of a single water molecule on a layer of graphitic
carbon nitride is reported employing an embedding approach for many-electron correlation
methods. To this end, a plane-wave based implementation to obtain intrinsic atomic orbitals
and Wannier functions for arbitrary localization potentials is presented. In our embedding
scheme, the localized occupied orbitals allow for a separate treatment of short-range and
long-range correlation contributions to the adsorption energy by a fragmentation of the …
carbon nitride is reported employing an embedding approach for many-electron correlation
methods. To this end, a plane-wave based implementation to obtain intrinsic atomic orbitals
and Wannier functions for arbitrary localization potentials is presented. In our embedding
scheme, the localized occupied orbitals allow for a separate treatment of short-range and
long-range correlation contributions to the adsorption energy by a fragmentation of the …
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