Abstract
Abstract We present a formal and numerical comparison between the iterative and matrix‐inversion approaches of the polarizable continuum model. The formal analysis shows completely the equivalence of the two approaches. Numerical equivalence is also recovered, introducing in both methods the proper boundary conditions on the apparent charge distribution. © 1995 John Wiley & Sons, Inc.
Keywords
Inversion (geology)Equivalence (formal languages)SolvationRenormalizationIterative methodApplied mathematicsMathematicsFixed chargePhysicsMathematical physicsQuantum mechanicsMoleculeAlgorithmPure mathematicsGeologyMolecular physics
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Publication Info
- Year
- 1995
- Type
- article
- Volume
- 16
- Issue
- 12
- Pages
- 1449-1458
- Citations
- 1377
- Access
- Closed
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Cite This
Roberto Cammi,
J. Tomasi
(1995).
Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix‐inversion procedures and the renormalization of the apparent charges.
Journal of Computational Chemistry
, 16
(12)
, 1449-1458.
https://doi.org/10.1002/jcc.540161202
Identifiers
- DOI
- 10.1002/jcc.540161202