166 citations · 1.1k across the 22 of their papers we have counts for
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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…
Effective Hamiltonians for the study of real metals using quantum chemical theories
Tina N. Mihm, Tobias Schäfer, Sai Kumar Ramadugu +2
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are at the heart of computational materials science. In tha…