A portable and flexible implementation of the Wang--Landau algorithm in order to determine the Density of States
arXiv:2103.15028 · doi:10.1016/j.cpc.2022.108283
Abstract
In this work we develop an implementation of the Wang--Landau algorithm [Phys. Rev. Lett. \textbf{86}, 2050-2053 (2001)]. This algorithm allows us to find the density of states (DOS), a function that, for a given system, describes the proportion of states that have a certain energy. The implementation uses the Python language for the algorithm itself, and it can take advantage of any library, such as the powerful LAMMPS library, for the computation of energy. Therefore, the resulting implementation is simple and flexible without sacrificing efficiency. This implementation also considers recent developments in the parallelization of the code for faster computation. We establish the soundness and effectiveness of our implementation by studying well-known systems such as the Ising model, the Lennard--Jones and EAM solids. We have found that our implementation can find the DOS with very good precision in a reasonable amount of time. Therefore, we are equipped with a very powerful and flexible implementation that can be easily used in order to study more realistic models of matter.
References in corpus (5)
- Versatile approach to access the low temperature thermodynamics of lattice polymers and proteins
- Dynamics of the Wang-Landau algorithm and complexity of rare events for the three-dimensional bimodal Ising spin glass
- Sampling the two-dimensional density of states g(E,M) of a giant magnetic molecule using the Wang-Landau method
- Control of accuracy in the Wang-Landau algorithm
- Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study