most citedA Posteriori Error Estimates for Adaptive QM/MM Coupling Methods

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math.NA2020★ 3 cited

A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods

Yangshuai Wang, Huajie Chen, Mingjie Liao +3

Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models…