4 citations · 4 across the 1 of their papers we have counts for
6 papers
The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods
S. Alireza Ghasemi, Maximilian Amsler, Richard G. Hennig +7
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo re…
Classical potential describes martensitic phase transformations between the , and titanium phases
R. G. Hennig, T. J. Lenosky, D. R. Trinkle +2
A description of the martensitic transformations between the , and phases of titanium that includes nucleation and growth requires an accurate classical potential. Optim…
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…
First-principles calculation of intrinsic defect formation volumes in silicon
Scott A. Centoni, Babak Sadigh, George H. Gilmer +3
We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in ea…
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…
Fast Diffusion Mechanism of Silicon Tri-interstitial Defects
Yaojun A. Du, Stephen A. Barr, Kaden R. A. Hazzard +3
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the…