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Ab initio molecular dynamics: Concepts, recent developments, and future trends
The methodology of ab initio molecular dynamics, wherein finite-temperature dynamical trajectories are generated by using forces computed “on the fly” from electronic structure calculations, has had a profound influence in modern theoretical research. Ab initio molecular dynamics allows chemical pro...
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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
National Academy of Sciences
2005
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1100773/ https://ncbi.nlm.nih.gov/pubmed/15870204 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0500193102 |
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