Configurational States and Their Characterization in the Energy Landscape

TL;DR

This paper investigates how to characterize configurational states in the energy landscape of complex systems, emphasizing basin free energies over traditional basin identifiers, and explores their relationships and properties.

Contribution

It introduces a method to characterize configurational states using basin free energies and analyzes their dependence on basin identifiers, challenging traditional assumptions.

Findings

Basin free energy is independent of basin identifier energies.

Equilibrium basin free energy can be expressed as a function of basin identifier energy.

The relationship between basin free energies and identifiers is not necessarily unique.

Abstract

Configurational states that are to be associated, according to Goldstein, with the basins in the potential energy landscape cannot be characterized by any particular basin identifier such as the basin minima, the lowest barrier, the most probable energy barrier, etc. since the basin free energy turns out to be independent of the energies of these identifiers. Thus, our analysis utilizes basin free energies to characterize configurational states. When the basin identifier energies are monotonic, we can express the equilibrium basin free energy as a function of an equilibrium basin identifier energy, as we explain, but it is not necessarily unique.