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Theoretical Chemistry Accounts

, Volume 111, Issue 2–6, pp 90–100 | Cite as

Achieving linear-scaling computational cost for the polarizable continuum model of solvation

  • Giovanni ScalmaniEmail author
  • Vincenzo Barone
  • Konstantin N. Kudin
  • Christian S. Pomelli
  • Gustavo E. Scuseria
  • Michael J. Frisch
Article

Abstract.

This work describes a new and low-scaling implementation of the polarizable continuum model (PCM) for computing the self-consistent solvent reaction field. The PCM approach is both general and accurate. It is applicable in the framework of both quantum and classical calculations, and also to hybrid quantum/classical methods. In order to further extend the range of applicability of PCM we addressed the problem of its computational cost. The generation of the finite-elements molecular cavity has been reviewed and reimplemented, achieving linear scaling for systems containing up to 500 atoms. Linear scaling behavior has been achieved also for the iterative solution of the PCM equations, by exploiting the fast multipole method (FMM) for computing electrostatic interactions. Numerical results for large (both linear and globular) chemical systems are discussed.

Keywords

Continuum solvent model Finite-elements molecular surface Linear-scaling fast multipoles method 

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Notes

Acknowledgments.

The authors are happy to contribute to the special issue of Theoretical Chemistry Accounts in honor of the career of Jacopo Tomasi, whose contribution to the development of theoretical and computational chemistry can hardly be overemphasized. We thank the University of Naples Centro Interdipartimentale di Metodologie Chimico-Fisiche for providing computing resources. Support from Gaussian, Inc. is also gratefully acknowledged.

Copyright information

© Springer-Verlag Berlin Heidelberg 2004

Authors and Affiliations

  • Giovanni Scalmani
    • 1
    Email author
  • Vincenzo Barone
    • 2
  • Konstantin N. Kudin
    • 2
  • Christian S. Pomelli
    • 2
    • 4
  • Gustavo E. Scuseria
    • 2
  • Michael J. Frisch
    • 3
  1. 1.Dipartimento di ChimicaUniversità di Napoli “Federico II”NaplesItaly
  2. 2.Department of Chemistry and Center for Nanoscale Science and TechnologyUSA
  3. 3.Gaussian, IncUSA
  4. 4.Dipartimento di Chimica e Chimica IndustrialeUniversità di PisaPisaItaly

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