Inverse simulated annealing for the determination of amorphous structures

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.

6 pages, 2 figures

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Cited by in corpus (3)

• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• Large and realistic models of Amorphous Silicon
• Structure and charge transport of amorphous $Cu$-doped $T{a}_2{O}_5$ : An ab initio study