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EnglishWe describe and test a novel molecular dynamics method which combines quantum-mechanical embedding and classical force model optimization into a unified scheme free of the boundary region, and the transferability problems which these techniques, taken separately, involve. The scheme is based on the idea of augmenting a unique, simple parametrized force model by incorporating in it, at run time, the quantum-mechanical information necessary to ensure accurate trajectories. The scheme is tested on a number of silicon systems composed of up to similar to200 000 atoms.
| Titolo: | "Learn-on-the-fly'': a hybrid classical and quantum-mechanical molecular dynamics simulation | |
| Autori: | ||
| Data di pubblicazione: | 2004 | |
| Rivista: | ||
| Abstract: | We describe and test a novel molecular dynamics method which combines quantum-mechanical embedding and classical force model optimization into a unified scheme free of the boundary region, and the transferability problems which these techniques, taken separately, involve. The scheme is based on the idea of augmenting a unique, simple parametrized force model by incorporating in it, at run time, the quantum-mechanical information necessary to ensure accurate trajectories. The scheme is tested on a number of silicon systems composed of up to similar to200 000 atoms. | |
| Handle: | http://hdl.handle.net/11368/1693637 | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevLett.93.175503 | |
| Appare nelle tipologie: | 1.1 Articolo in Rivista |
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