Inverse simulated annealing for the determination of amorphous structures

Article

关键词: MOLECULAR-DYNAMICS;    OPTIMIZATION;    CARBON;    DIAMOND;   

DOI  :  10.1103/PhysRevB.87.214202

来源: SCIE

【 摘 要 】

We present an 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. This technique is demonstrated within density functional theory by the calculation of a model of amorphous carbon.

【 授权许可】

Free