Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements-Reference-Cited by-同舟云学术

Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements

Published:2015 Issue:47 Volume:17 Page:31566-31581
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bugeanu Monica¹²³⁴,Di Remigio Roberto⁵⁶⁷⁸⁹,Mozgawa Krzysztof⁵⁶⁷⁸⁹,Reine Simen Sommerfelt⁵⁶¹⁰⁹,Harbrecht Helmut¹²³⁴,Frediani Luca⁵⁶⁷⁸⁹

Affiliation:

1. Department for Mathematics and Computer Science

2. University of Basel

3. Basel

4. Switzerland

5. Department of Chemistry

6. Centre for Theoretical and Computational Chemistry

7. University of Tromsø

8. Tromsø

9. Norway

10. University of Oslo, Oslo

Abstract

The sparsity pattern obtained in the wavelet Galerkin boundary element representation of the PCM boundary integral operators. By employing a wavelet basis on a smooth solvent-excluded molecular surface the method is able to guarantee solutions with high accuracy at a linear cost in memory and computational time.

Funder

Norges Forskningsråd

Universitetet i Tromsø

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP03410H

Reference73 articles.

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5. Continuum Solvation Models in Chemical Physics, ed. B. Mennucci and R. Cammi, John Wiley & Sons, Ltd, 2007

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