23 citations · 43 across the 5 of their papers we have counts for
4 papers · 1 filter
Ab initio path integral Monte Carlo simulations of warm dense two-component systems without fixed nodes: structural properties
Tobias Dornheim, Sebastian Schwalbe, Maximilian Böhme +3
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) results for a variety of structural properties of warm dense hydrogen and beryllium. To deal with the fer…
How good are recent density functionals for ground and excited states of one-electron systems?
Sebastian Schwalbe, Kai Trepte, Susi Lehtola
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary c…
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…
Ab initio electronic structure and optical conductivity of bismuth tellurohalides
Sebastian Schwalbe, René Wirnata, Ronald Starke +2
We investigate the electronic structure, dielectric and optical properties of bismuth tellurohalides BiTeX (X = I, Cl, Br) by means of all-electron density functional theory. In pa…