Fourier grid QM/MM simulations of the hydrated electron

Monday, January 12, 2009 - 10:00am - 10:30am
EE/CS 3-180
John Herbert (The Ohio State University)
This talk will discuss recent developments in one-electron model Hamiltonians for the hydrated electron, and their application to both anionic water clusters and bulk aqueous electrons. Our group has recently developed a new hydrated-electron model that combines the polarizable AMOEBA water model with a static exchange treatment of the electron-water interaction, parameterized from electronic structure calculations. Efficient, grid-based QM/MM algorithms have also been developed, in which the QM wave function and the MM water molecules polarize one another in a fully self-consistent fashion. Comparison to electronic structure benchmarks indicates that the new model is substantially more accurate than existing models based on non-polarizable water potentials. What role, if any, the polarization plays in establishing the structure of anionic water clusters will be discussed, along with preliminary results from bulk simulations.
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