most citedStructure prediction based on ab initio simulated annealing for boron nitride

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cond-mat.mtrl-sci2008★ 100 cited

Structure prediction based on ab initio simulated annealing for boron nitride

K. Doll, J. C. Schoen, M. Jansen

Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is…