OBTAINING IONIC FORCES BY THE TOTAL-ENERGY TIGHT-BINDING METHOD
Applying a non-orthogonal tight-binding method to calculate ionic forces in a moleculardynamics simulation vastly improves the transferability the model’s transferability to different environments, compared with the traditional empirical potential-driven molecular-dynamics. In this paper we present...
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| Format: | Article |
| Language: | English |
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Gdańsk University of Technology
2007-07-01
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| Series: | TASK Quarterly |
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| Online Access: | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2073 |