Display Settings:

Format

Send to:

Choose Destination
See comment in PubMed Commons below
J Chem Phys. 2008 Dec 28;129(24):244106. doi: 10.1063/1.3043804.

Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory.

Author information

  • 1Dipartimento di Chimica e Chimica Industriale, Universita di Pisa, Via Risorgimento 35, 56126 Pisa, Italy. amovilli@dcci.unipi.it

Abstract

We present a novel formulation based on quantum Monte Carlo techniques for the treatment of volume polarization due to quantum mechanical penetration of the solute charge density in the solvent domain. The method allows to accurately solve Poisson's equation of the solvation model coupled with the Schrodinger equation for the solute. We demonstrate the performance of the approach on a representative set of solutes in water solvent and give a detailed analysis of the dependence of the volume polarization on the solute cavity and the treatment of electron correlation.

PMID:
19123494
[PubMed]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Institute of Physics
    Loading ...
    Write to the Help Desk