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

G. Scalmani; N. Rega; M. Cossi; V. Barone

doi:10.3233/JCM-2002-23-423

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

G. Scalmani
, N. Rega
, M. Cossi
, V. Barone

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	469-474
Number of pages	6
Journal	Journal of Computational Methods in Sciences and Engineering
Volume	2
Issue number	3-4
DOIs	https://doi.org/10.3233/JCM-2002-23-423
Publication status	Published - 2002
Externally published	Yes

Keywords

Linear scaling methods
Molecular surfaces
Polarizable Continuum Model

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10.3233/JCM-2002-23-423

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title = "Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems",

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",

author = "G. Scalmani and N. Rega and M. Cossi and V. Barone",

year = "2002",

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T1 - Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems

AU - Scalmani, G.

AU - Rega, N.

AU - Cossi, M.

AU - Barone, V.

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

KW - Linear scaling methods

KW - Molecular surfaces

KW - Polarizable Continuum Model

UR - https://www.scopus.com/pages/publications/14544299238

U2 - 10.3233/JCM-2002-23-423

DO - 10.3233/JCM-2002-23-423

M3 - Article

SN - 1472-7978

VL - 2

SP - 469

EP - 474

JO - Journal of Computational Methods in Sciences and Engineering

JF - Journal of Computational Methods in Sciences and Engineering

IS - 3-4

ER -

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

Abstract

Keywords

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