MAINZ Visiting Professorship Lecture Series: "Replica exchange Wang-Landau-Sampling: A powerful new Monte Carlo method for materials simulation"

A Mini-Course on Computer Simulation Methods in Condensed Matter Physics

Date: September 2nd, 2015

Time: 9:15am (1h)
Location: Seminar room MAINZ, Staudinger Weg 9, third floor, room 03-122


Lecture by Prof. Dr. David P. Landau
Center for Simulational Physics, The University of Georgia, USA

We introduce a generic, parallel Wang-Landau Monte Carlo method that is naturally suited to implementation on diverse computational facilities ranging from desktop machines to massively parallel, petaflop supercomputers. The approach introduces a replica exchange Framework involving densities of states that are determined iteratively for overlapping windows in energy space, each via traditional Wang-Landau sampling. The method is applicable to classical models for materials and to models in which the energy is determined via electronic structure calculation as is often done for T=0 properties. From the density of states, thermodynamic properties of the system can then be determined quite accurately at all temperatures. The advantages and General applicability of the method are demonstrated using thousands of cores for quite different Systems (with either discrete or continuous degrees of freedom) including those with complex free energy landscapes and topological constraints.

FREE coffee and bagels at the lecture!