3 papers
cond-mat.mtrl-sci2005
Bayesian Error Estimation in Density Functional Theory
J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen +3
We present a practical scheme for performing error estimates for Density Functional Theory calculations. The approach which is based on ideas from Bayesian statistics involves crea…
cond-mat.mtrl-sci2003
Pareto-optimal alloys
Thomas Bligaard, Gisli H. Johannesson, Andrei V. Ruban +3
Large databases that can be used in the search for new materials with specific properties remain an elusive goal in materials science. The search problem is complicated by the fact…
cond-mat1996
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…