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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.

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


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.

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