Inverse simulated annealing for the determination of amorphous structures

TL;DR

This paper introduces an innovative optimization method called inverse simulated annealing that efficiently determines amorphous structures consistent with experimental data, integrating electronic structure calculations like density functional theory.

Contribution

The paper presents a novel inverse simulated annealing technique that combines structure optimization with electronic structure calculations for disordered systems.

Findings

Successfully applied to amorphous carbon

Compatible with density functional theory

Provides accurate amorphous structure models

Abstract

We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the structure optimization. The new technique is demonstrated within density functional theory by the calculation of a model of amorphous carbon.