Basis function sampling: a new paradigm for material property computation.
Phys Rev Lett
; 113(19): 190602, 2014 Nov 07.
Article
in En
| MEDLINE
| ID: mdl-25415892
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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Collection:
01-internacional
Database:
MEDLINE
Main subject:
Models, Theoretical
Type of study:
Health_economic_evaluation
Language:
En
Journal:
Phys Rev Lett
Year:
2014
Document type:
Article
Affiliation country:
United States
Publication country:
EEUU
/
ESTADOS UNIDOS
/
ESTADOS UNIDOS DA AMERICA
/
EUA
/
UNITED STATES
/
UNITED STATES OF AMERICA
/
US
/
USA