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Theory and simulation of polar and nonpolar polarizable fluids
Theory and simulations polar and nonpolar polarizable fluids
2014/9/24
The theory of polarizable fluids is developed on the basis of a model fluid consisting of anisotropic Drude oscillators with embedded permanent dipoles. A matrix Monte Carlo method is used to simulate...
A Born-Oppenheimer approximation for path integrals with an application to electron solvation in polarizable fluids
A Born-Oppenheimer approximation path integrals an application to electron solvation polarizable fluids
2014/9/24
The Born-Oppenheimer approximation is introduced into the path integral expression for the canonical partition function. It is difficult to apply this to simulations. We devise a new adiabatic express...