Abstract
Solvent, effect in both quantum and classical calculations are accurately described by the Polarizable Continuum Model (PCM) whose electrostatic equations can be solved on the molecular surface by finite elements approximation. The GePol algorithm for the definition of finite elements molecular surface has been revisited, improved and reimplemented from scratch. We achieved linear scaling computational cost thus extending the range of applicability of the PCM approach to very large molecular systems.
Lingua originale | Inglese |
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pagine (da-a) | 469-474 |
Numero di pagine | 6 |
Rivista | Journal of Computational Methods in Sciences and Engineering |
Volume | 2 |
Numero di pubblicazione | 3-4 |
DOI | |
Stato di pubblicazione | Pubblicato - 2002 |
Pubblicato esternamente | Sì |