Basis Function Sampling: A New Paradigm for Material Property Computation

Jonathan K. Whitmer, Chi-cheng Chiu, Abhijeet A. Joshi, and Juan J. de Pablo
Phys. Rev. Lett. 113, 190602 – Published 7 November 2014
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Abstract

Wang–Landau sampling, and the associated class of flat histogram simulation methods have been remarkably helpful for calculations of the free energy in a wide variety of physical systems. Practically, convergence of these calculations to a target free energy surface is hampered by reliance on parameters which are unknown a priori. Here, we derive and implement a method built upon orthogonal functions which is fast, parameter-free, and (importantly) geometrically robust. The method is shown to be highly effective in achieving convergence. An important feature of this method is its ability to attain arbitrary levels of description for the free energy. It is thus ideally suited to in silico measurement of elastic moduli and other material properties related to free energy perturbations. We demonstrate the utility of such applications by applying our method to calculate the Frank elastic constants of the Lebwohl–Lasher model of liquid crystals.

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  • Received 25 April 2014

DOI:https://doi.org/10.1103/PhysRevLett.113.190602

© 2014 American Physical Society

Authors & Affiliations

Jonathan K. Whitmer1,2,*, Chi-cheng Chiu1,2, Abhijeet A. Joshi3, and Juan J. de Pablo1,2

  • 1Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA
  • 2Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
  • 3Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706-1691, USA

  • *Present address: Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA.

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Issue

Vol. 113, Iss. 19 — 7 November 2014

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