Multicanonical entropy like-solution of statistical temperature weighted histogram analysis method (ST-WHAM)

TL;DR

This paper introduces a multicanonical update relation for calculating microcanonical entropy using the statistical temperature weighted histogram analysis method (ST-WHAM), and compares its performance with multicanonical simulations in complex systems.

Contribution

It proposes a new relation for microcanonical entropy estimation based on ST-WHAM and evaluates its effectiveness in systems with free-energy barriers.

Findings

ST-WHAM effectively estimates microcanonical entropy from canonical data.

The proposed method performs comparably to multicanonical simulations in challenging systems.

The approach offers a new tool for entropy calculation in statistical physics.

Abstract

A multicanonical update relation for calculation of the microcanonical entropy $S_{micro}(E)$ by means of the estimates of the inverse statistical temperature $\beta_S$, is proposed. This inverse temperature is obtained from the recently proposed statistical temperature weighted histogram analysis method (ST-WHAM). The performance of ST-WHAM concerning the computation of $S_{micro}(E)$ from canonical measures, in a model with strong free-energy barriers, is also discussed on the basis of comparison with the multicanonical simulation estimates.