208 citations · 922 across the 13 of their papers we have counts for
4 papers · 1 filter
Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the Effective-Medium Tight-Binding model
K. Stokbro K. W. Jacobsen, J. K. Nørskov, D. M. Deaven +2
We present molecular-dynamics simulations of the Si(100) surface in the temperature range 1100-1750K. To describe the total energy and forces we use the Effective-Medium Tight-Bind…
An Effective-Medium Tight-Binding Model for Silicon
K. Stokbro, N. Chetty, K. W. Jacobsen +1
A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating t…
Construction of transferable spherically-averaged electron potentials
K. Stokbro, N. Chetty, K. W. Jacobsen +1
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for…
Melting a copper cluster: Critical droplet theory
Ole H. Nielsen, James P. Sethna, Per Stoltze +2
We simulate the melting of a 71 A diameter cluster of Cu. At low temperatures the crystal exhibits facets. With increasing temperatures the open facets pre-melt, the melted regions…