Preconditioned Geometry Optimisers For The Castep And Onetep Codes
| Autor: | Mones, L, Aarons, J, Probert, M I J, Hine, N D M, Ortner, C, Kermode, J R |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: | |
| DOI: | 10.5281/zenodo.1316996 |
| Popis: | We implemented two recently developed preconditioners for enhancing LBFGS-based geometry optimisations of chemical and material systems into the CASTEP and ONETEP DFT packages. The implementations were tested for a wide range of systems and depending on the size and quality of the systems we could gain at least a two-fold decrease in the required number of optimisation steps and corresponding computational cost compared to the standard LBFGS method. The implementation was carried out in an extensible way that gives the possibility to straightforwardly add other general or specific preconditioners and apply these preconditioners to enhance other optimisation techniques implemented in the geometry optimisation module. This work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk) |
| Databáze: | OpenAIRE |
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