42 citations · 97 across the 3 of their papers we have counts for
3 papers
Thermodynamic stability of mixed Pb:Sn methyl-ammonium halide perovskites
Ksenia Korshunova, Lars Winterfeld, Wichard J. D. Beenken +1
Using density functional theory, we investigate systematically mixed MA(Pb:Sn)X3 perovskites, where MA is CH3NH3+, and X is Cl, Br, or I. Ab initio calculations of the orthorhombic…
Strain-induced topological insulator phase transition in HgSe
Lars Winterfeld, Luis A. Agapito, Jin Li +3
Using ab initio electronic structure calculations we investigate the change of the band structure and the nu_0 topological invariant in HgSe (non-centrosymmetric system) under two…
General-purpose molecular dynamics simulations on GPU-based clusters
Christian R. Trott, Lars Winterfeld, Paul S. Crozier
We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of L…