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Electronic continuum model for molecular dynamics simulations
A simple model for accounting for electronic polarization in molecular dynamics (MD) simulations is discussed. In this model, called molecular dynamics electronic continuum (MDEC), the electronic polarization is treated explicitly in terms of the electronic continuum (EC) approximation, while the nu...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3910273/ https://ncbi.nlm.nih.gov/pubmed/19256627 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3060164 |
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