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Updated: Jul 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Equilibriumlike extension of the invaded cluster algorithm.

I Balog¹, K Uzelac

¹Institute of Physics, P.O. Box 304, Bijenicka cesta 46, HR-10001 Zagreb, Croatia. balog@ifs.hr

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|July 23, 2008

Summary

We improved the invaded cluster (IC) algorithm for critical phenomena simulations. A new constraint ensures correct fluctuation scaling and self-adjustment to the critical temperature, enabling accurate equilibrium ensemble sampling.

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Last Updated: Jul 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Area of Science:

Statistical physics
Computational physics

Background:

The invaded cluster (IC) algorithm is used for simulating critical phenomena.
Standard IC algorithms face challenges in accurately scaling fluctuations and defining the critical temperature.

Purpose of the Study:

To extend the nonequilibrium invaded cluster (IC) algorithm.
To reestablish correct fluctuation scaling at criticality.
To enable self-adjustment to the critical temperature.

Main Methods:

Introducing a single constraint to the intrinsic quantity of the IC algorithm.
Applying the modified algorithm to the Potts model in two and three dimensions.

Main Results:

The modified IC algorithm reestablishes correct scaling of fluctuations at criticality.
The algorithm self-adjusts to the critical temperature.
The sampling of the equilibrium ensemble is regained.

Conclusions:

The proposed extension of the IC algorithm provides a more accurate method for studying critical phenomena.
This modification allows for well-defined temperature and accurate equilibrium sampling in simulations.