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| - Rapid Calculation of the Structures of Solutions with ab Initio Interaction Potentials
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| - A non-Boltzmann sampling method is demonstrated for efficient calculation of structural properties of modelshaving ab initio interaction potentials. A sample of independent configurations is generated with a moleculardynamics simulation using an approximate potential. Ab initio calculations, done only at the sampledconfigurations, are used to correct the thermal averages of any mechanical variable for the difference betweenthe approximate and ab initio potentials. Tests of the method show that relatively few ab initio calculationsare needed to obtain significant structural information and that bootstrap estimates of the uncertainties arereasonable. As a further test, we use results from a previous calculation of the hydration free energy of Na+at 973 K and 0.535 g/cm3 to calculate the Na−O pair correlation function and coordination number for an abinitio model of Na+−H2O interactions.
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