141 citations · 547 across the 7 of their papers we have counts for
7 papers
Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
Thomas Gruber, Ke Liao, Theodoros Tsatsoulis +2
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with exper…
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner +6
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption…
Reaction energetics of Hydrogen on the Si(100) surface: A periodic many-electron theory study
Theodoros Tsatsoulis, Sung Sakong, Axel Groß +1
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunctio…
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
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…
From plane waves to local Gaussians for the simulation of correlated periodic systems
George H. Booth, Theodoros Tsatsoulis, Garnet Kin-Lic Chan +1
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computati…