activity
20162024
most citedStretched or noded orbital densities and self-interaction correction in density functional theory

69 citations · 153 across the 11 of their papers we have counts for

collaborators
Showing 2016Show all

2 papers · 1 filter

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…

physics.comp-ph2016★ 23 cited

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…