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Chemistry Computational Surface Science Group

Publications

No. of Publications: 70

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Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

Konstantin Krautgasser, Chiara Panosetti, Dennis Palagin, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys. 145, 084117 (2016)

We extend our curvilinear coordinate global optimization method to efficiently sample adsorbate structures on surfaces.

Tue 17 Oct 2017, 22:07 | Tags: Density Functional Tight-Binding, Materials structure search, global optimization, semi-empirical methods, metal surface, curvilinear coordinates, Retinoic Acid

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

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