Basis function sampling: A new paradigm for material property computation

Jonathan K. Whitmer, Chi Cheng Chiu, Abhijeet A. Joshi, Juan J. De Pablo

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

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.

Original languageEnglish
Article number190602
JournalPhysical review letters
Volume113
Issue number19
DOIs
Publication statusPublished - 2014 Nov 7

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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