Skip to main content Skip to navigation

Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

See also Google Scholar

Select tags to filter on

Global materials structure search with chemically-motivated coordinates

Global materials structure search with chemically-motivated coordinates

C. Panosetti, K. Krautgasser, D. Palagin, K. Reuter, R. J. Maurer, Nano Lett., 15, 8044-8048 (2015)

We define general purpose coordinates which facilitate computational structure search in cluster and material science.

Mon 16 Oct 2017, 23:06 | Tags: Density Functional Tight-Binding, Materials structure search, global optimization, Silicon clusters, Silicon surface, Basin Hopping, curvilinear coordinates

RSS feed