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 language | English |
|---|---|
| Article number | 190602 |
| Journal | Physical review letters |
| Volume | 113 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - 2014 Nov 7 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
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Basis function sampling : A new paradigm for material property computation. / Whitmer, Jonathan K.; Chiu, Chi-cheng; Joshi, Abhijeet A.; De Pablo, Juan J.
In: Physical review letters, Vol. 113, No. 19, 190602, 07.11.2014.Research output: Contribution to journal › Article
TY - JOUR
T1 - Basis function sampling
T2 - A new paradigm for material property computation
AU - Whitmer, Jonathan K.
AU - Chiu, Chi-cheng
AU - Joshi, Abhijeet A.
AU - De Pablo, Juan J.
PY - 2014/11/7
Y1 - 2014/11/7
N2 - 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.
AB - 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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U2 - 10.1103/PhysRevLett.113.190602
DO - 10.1103/PhysRevLett.113.190602
M3 - Article
VL - 113
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 19
M1 - 190602
ER -