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A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Éric Cancès; Benedetta Mennucci; J. Tomasi · The Journal of Chemical Physics · 1997

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Author / responsible party
Éric Cancès; Benedetta Mennucci; J. Tomasi
Publisher
The Journal of Chemical Physics
Year
1997
Language
English

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We present a new integral equation formulation of the polarizable continuum model (PCM) which allows one to treat in a single approach dielectrics of different nature: standard isotropic liquids, intrinsically anisotropic medialike liquid crystals and solid matrices, or ionic solutions. The present work shows that integral equation methods may be used with success also for the latter cases, which are usually studied with three-dimensional methods, by far less competitive in terms of computational effort. We present the theoretical bases which underlie the method and some numerical tests which show both a complete equivalence with standard PCM versions for isotropic solvents, and a good efficiency for calculations with anisotropic dielectrics.

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APA 7

Cancès, É, Mennucci, B, & Tomasi, J. (1997). A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics. https://doi.org/10.1063/1.474659

MLA

Cancès, Éric, et al. "A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics." 1997. https://doi.org/10.1063/1.474659.

Chicago

Cancès, Éric, Benedetta Mennucci, and J. Tomasi. 1997. "A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics.". https://doi.org/10.1063/1.474659.

Harvard

Cancès, É, Mennucci, B. and Tomasi, J. 1997, A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics, The Journal of Chemical Physics, available at: https://doi.org/10.1063/1.474659 [Accessed 8 Aug. 2026].

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Title
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
Author / contributors
Éric Cancès; Benedetta Mennucci; J. Tomasi
Publisher
The Journal of Chemical Physics
Publication year
1997
Language
English

Subjects

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Isotropy; Anisotropy; Integral equation; Dielectric; Polarizability; Equivalence (formal languages); Formalism (music); Physics; Classical mechanics; Polarizable continuum model; Statistical physics; Mathematical analysis
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