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Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
An important element determining the time requirements of Born-Oppenheimer molecular dynamics (BOMD) is the convergence rate of the self-consistent solution of Roothaan equations (SCF). We show here that improved convergence and dynamics stability can be achieved by use of a Lagrangian formalism of...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3160450/ https://ncbi.nlm.nih.gov/pubmed/21806105 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3605303 |
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