Improved Wang-Landau sampling through the use of smoothed potential-energy surfaces.
A method is presented to improve the speed of convergence of Wang-Landau simulations as used to calculate the density of states of continuous systems. The density of states is first crudely estimated with calculations employing a smoothed potential-energy surface. This estimate is then used as a seed for subsequent Wang-Landau simulations using the original potential. The performance of the method is demonstrated by employing several simple models, including an analytically solvable harmonic system as well as a Go model of a protein. For all systems considered, the seeded simulations were found to converge significantly faster and with higher accuracy than the standard Wang-Landau simulations.
Nguyen
Phuong H
PH
Institute of Physical and Theoretical Chemistry, J. W. Goethe University, Marie-Curie-Strasse 11, D-60439 Frankfurt, Germany. phuong@theochem.uni-frankfurt.de
Mittag
Emil
E
Torda
Andrew E
AE
Stock
Gerhard
G