43 citations · 89 across the 7 of their papers we have counts for
3 papers · 1 filter
Coupled cluster theory for the ground and excited states of two dimensional quantum dots
Faruk Salihbegović, Alejandro Gallo, Andreas Grüneis
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed…
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…
Focal-point approach with pair-specific cusp correction for coupled-cluster theory
Andreas Irmler, Alejandro Gallo, Andreas Grüneis
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatic…