117 citations · 162 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2020★ 117 cited
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…
cond-mat.mtrl-sci2019★ 45 cited
Ab-initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory
Thomas Gruber, Andreas Grüneis
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density pha…
physics.comp-ph2016
Mechanical, elastic and thermodynamic properties of crystalline lithium silicides
Sebastian Schwalbe, Thomas Gruber, Kai Trepte +3
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (ME…