383334 Basis Function Sampling for Material Property Computations

Thursday, November 20, 2014: 12:50 PM
212 (Hilton Atlanta)
Jonathan K. Whitmer, Institute for Molecular Engineering, Argonne National Laboratory/University of Chicago, Woodridge, IL; Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, Abhijeet A. Joshi, Chemical engineering, University of Wisconsin, Madison, WI, Chi-cheng Chiu, Argonne National Laboratory/University of Chicago, Chicago, IL and Juan J. de Pablo, Institute for Molecular Engineering, University of Chicago, Chicago, IL

Wang--Landau sampling, and the associated class of flat histogram simulation methods, have been particularly successful for free energy calculations in a wide array of physical systems. Practically, the convergence of these calculations to a target free energy surface is hampered by reliance on biasing parameters which are unknown a priori, and which are often incommensurate with boundary conditions. We derive and implement a method based on orthogonal (basis) functions which is fast, parameter-free, and (importantly) geometrically robust. An important feature of this method is its ability to achieve arbitrary levels of description for the free energy. It is thus ideally suited to in silico measurement of elastic moduli and other quantities related to free energy perturbations. We demonstrate the utility of such applications by applying our method to calculation of the Frank elastic constants of the Lebwohl-Lasher model.

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