Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 129, Issue 24, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3043804
Keywords
electron correlations; free energy; Monte Carlo methods; Poisson equation; reaction kinetics theory; Schrodinger equation; solvation; solvent effects; water
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available