Related Experiment Video
Updated: Jul 19, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Free-energy calculations with multiple Gaussian modified ensembles
1NIC, Forschungszentrum Jülich, D-52425 Jülich, Germany. t.neuhaus@fz-juelich.de
Abstract:
We present a Monte Carlo algorithm, which samples free energies of complex systems. Less probable configurations are populated with the help of a multitude of additional Gaussian weights and parallel tempering is used for efficient Monte Carlo moves within phase space. The algorithm is easily parallelized and can be applied to a wide class of problems. We discuss algorithmic performance for the case of low-temperature phase separation in two-dimensional and three-dimensional Ising models, where we determine the magnetic interface tension. Multiple Gaussian modified ensemble simulations, unlike multicanonical ensemble simulations do not require a priori knowledge of the free energy and are of similar efficiency as multicanonical ensemble and Wang-Landau simulations.
Related Concept Videos
Calculating Standard Free Energy Changes
Gibbs Free Energy
Free Energy Changes for Nonstandard States
Gauss's Law: Problem-Solving
Gauss's Law
An Introduction to Free Energy
