Systematic and efficient navigating potential energy surface: Data for silver doped gold clusters
Locating global minimum of certain atomistic ensemble is known to be a highly challenging and resource consuming task. This dataset represents joint usage of the semi-empirical PM7 Hamiltonian, Broyden–Fletcher–Goldfarb–Shanno algorithm and basin hopping scheme to navigate a potential energy surface...
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| Format: | Article |
| Language: | English |
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Elsevier
2016-06-01
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| Series: | Data in Brief |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340916302281 |