117 citations · 523 across the 19 of their papers we have counts for
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Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: the case of water on graphitic carbon nitride
Tobias Schäfer, Alejandro Gallo, Andreas Irmler +2
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach in…
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat +7
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theor…
Low rank factorization of the Coulomb integrals for periodic coupled cluster theory
Felix Hummel, Theodoros Tsatsoulis, Andreas Grüneis
We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals…