Continuum Dielectric Models for the Solvent and Density Functional Theory: the State-of-the-Art

Giorgio De Luca; Tzonka Mineva; Nino Russo; Emilia Sicilia; Marirosa Toscano

doi:10.1142/9789812819468_0003

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Chapitre d'ouvrage

Continuum Dielectric Models for the Solvent and Density Functional Theory: the State-of-the-Art

Giorgio De Luca, Tzonka Mineva, Nino Russo, Emilia Sicilia et Marirosa Toscano

Recent Advances In Density Functional Methods, pp.41-59

WORLD SCIENTIFIC

05/1997

DOI: https://doi.org/10.1142/9789812819468_0003

Résumé

We review development and applications of several continuum dielectric models implemented in different density functional based computer codes. The following approaches are presented: •Born •Onsager •Polarisable continuum model (PCM) •Kirkwood multicenter expansion •Green function/finite difference •Frozen-Density Functional Theory (DFT) •Conductor like screening model (COSMO) Comparisons between results obtained from the different models are made.

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Détails

Titre: Continuum Dielectric Models for the Solvent and Density Functional Theory: the State-of-the-Art
Créateurs - sans rôle: Giorgio De Luca - Dipartimento di Chimica, Universita’ della Calabria, I-87030 Arcavacata di Rende (CS)
Tzonka Mineva - Dipartimento di Chimica, Universita’ della Calabria, I-87030 Arcavacata di Rende (CS)
Nino Russo - Dipartimento di Chimica, Universita’ della Calabria, I-87030 Arcavacata di Rende (CS)
Emilia Sicilia - Dipartimento di Chimica, Universita’ della Calabria, I-87030 Arcavacata di Rende (CS)
Marirosa Toscano - Dipartimento di Chimica, Universita’ della Calabria, I-87030 Arcavacata di Rende (CS)
Contributeurs - sans rôle: Delano P Chong - University of British Columbia
Détails de publication: Recent Advances In Density Functional Methods, pp.41-59
Éditeur: WORLD SCIENTIFIC
Nombre de pages: 19
Identifiants: 99158343109311
Unité académique: Institut Charles Gerhardt Montpellier - ICGM
Langue: English
Type de ressource: Book chapter