2 papers
cond-mat.mtrl-sci2006
Questioning the existence of a unique ground state structure for Si clusters
W. Hellmann, R. Hennig, S. Goedecker +3
Density functional and quantum Monte Carlo calculations challenge the existence of a unique ground state structure for certain Si clusters. For Si clusters with more than a dozen a…
cond-mat.other2005
Global minimum determination of the Born-Oppenheimer surface within density functional theory
Stefan Goedecker, Waldemar Hellmann, Thomas Lenosky
We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functiona…