Stabilized quasi-Newton optimization of noisy potential energy surfaces

Schaefer, Bastian and Ghasemi, S. Alireza and Roy, Shantanu and Goedecker, Stefan. (2015) Stabilized quasi-Newton optimization of noisy potential energy surfaces. Journal of Chemical Physics, 142 (3). 034112.

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Official URL: https://edoc.unibas.ch/73860/

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Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden-Fletcher-Goldfarb-Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:15 Apr 2020 15:16
Deposited On:15 Apr 2020 15:16

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