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cond-mat.mtrl-sci2011
Ab initio van der Waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like
Andreas Møgelhøj, André Kelkkanen, K. Thor Wikfeldt +7
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new e…
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…