GPU accelerated implementation of density functional theory for hybrid QM/MM simulations
The hybrid simulation tools (QM/MM) evolved into a fundamental methodology for studying chemical reactivity in complex environments. This paper presents an implementation of electronic structure calculations based on density functional theory. This development is optimized for performing hybrid mole...
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| Autores principales: | Nitsche, M.A., Ferreria, M., Mocskos, E.E., Lebrero, M.C.G. |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_15499618_v10_n3_p959_Nitsche |
| Aporte de: |
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