Friday, 15:15 - 15:40 h, Room: H 3003A


Juan Meza
Derivative-free optimization methods for determining the surface structure of nanosystems


Many properties of nanosystems depend on the atomic configuration at the surface. One common technique used for determining this surface structure is based on the low energy electron diffraction (LEED) method, which uses a sophisticated physics model to compute the diffraction spectra. While this approach is highly effective, the computational cost of the simulations can be prohibitive for large systems. Here, we describe the use of pattern search methods and simplified physics surrogates for determining the surface structure of nanosystems. The pattern search methods have the property of being able to handle both continuous and categorical variables. This allows the simultaneous optimization of the atomic coordinates as well as the chemical identity.


Talk 1 of the invited session Fri.3.H 3003A
"Novel applications of derivative-free and simulation-based optimization" [...]
Cluster 6
"Derivative-free & simulation-based optimization" [...]


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