Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems

Article type: Research Article

Authors: Scalmani, G.^{; 1} | Rega, N. | Cossi, M. | Barone, V.

Affiliations: Dipartimento di Chimica, Università di Napoli “Federico II”, Complesso Universitario di Monte S.Angelo, via Cintia, I-80126 Napoli, Italy

Correspondence: [1] Corresponding author, e-mail: Giovanni@lsdm.dichi.unina.it.

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.

Keywords: Linear scaling methods, Molecular surfaces, Polarizable Continuum Model

DOI: 10.3233/JCM-2002-23-423

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 2, no. 3-4, pp. 469-474, 2002