Wang-Landau algorithm

Liquid-Vapor Equilibria using the Wang-Landau Algorithm... 

Fig. 10.12. Vapor-liquid phase behavior for the Lennard-Jones fluid. Solid triangles and hollow squares indicate the results of the particle addition/deletion and volume scaling variants of the flat-histogram simulation using the Wang-Landau algorithm. Crosses are from a histogram reweighting study based on grand-canonical measurements at seven state points. The solid line is from Lotfi, et al. [76], Reprinted figure with permission from [75]. 2002 by the American Physical Society...

Vorontsov-Velyaminov, P. N. Yolkov, N. A. Yurchenko, A. A., Entropic sampling of simple polymer models within Wang-Landau algorithm, J. Phys. A 2004, 37, 1573— 1588... 

Fig. 3. Statistical errors in heat capacity as a function of CPU time. The squares are the results from the Wang-Landau algorithm the circles are the results from configurational temperature calculations, and the diamonds are the results from multi-microcanonical ensemble simulations [17]...

Since the density of states and thus the multicanonical weights are not known initially, a scalable algorithm to estimate these quantities is needed. The Wang-Landau algorithm [13, 14] is a simple but efficient iterative method to obtain good approximations of the density of states g E) and the multicanonical weights TTmulticanonical(F ) [Pg.599]

In contrast to the Wang-Landau algorithm the weights W(E) are modified only after a batch of N sweeps, thereby ensuring detailed balance between successive moves at all times. 

The Wang-Landau algorithm can again be used to iteratively determine the generalized density of states (A), and a flat histogram H ) will be obtained. After the simulation, thermal averages A fj.)) at arbitrary parameters /x can be obtained using (57). 

S. Alder, S. Trebst, A. K. Hartmaim, and M. Troyer (2004) Dynamics of the Wang-Landau algorithm and Complexity of rare events for the three-dimensional bimodal Ising spin glass. J. Stat. Mech. P07008... 

The simulations were performed by employing a variant of the Wang—Landau algorithm, in which the energy E space and the k. space were sampled simultaneously [184]. The Lennard-Jones parameters for the nonbonded pairs of monomers were e = 1 and a = 2 . The FENE parameters were set to tto = 1-2 and K = 2, whereas the LJ parameters of the bonded monomers were estimated in such a way that the equilibrium bond length was unity, i.e., Fb(rjj+i = 1) = min. 

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