2021/03/31 by Felipe Moreno, Joaquín Peralta, Sergio Davis
Physics and Astronomy · #Algorithm #Artificial intelligence #Computation #Computer science #Programming language #Python (programming language) #Quantum many-body systems #Soundness #Statistical Mechanics and Entropy #Theoretical and Computational Physics #Theoretical computer science #Variety (cybernetics) #cond-mat.stat-mech
paper · pdf · doi:10.1016/j.cpc.2022.108283
arxiv created 2021/12/28 · openalex publication_date 2022/01/10 · arxiv updated 2022/02/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
In this work we develop an implementation of the Wang--Landau algorithm [Phys. Rev. Lett. 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.