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Finding Efficient Collective Variables: The Case of Crystallization
Yue-Yu Zhang, Haiyang Niu, GiovanniMaria Piccini +2
Several enhanced sampling methods such as umbrella sampling or metadynamics rely on the identification of an appropriate set of collective variables. Recently two methods have been…
Combining Metadynamics and Integrated Tempering Sampling
Yi Isaac Yang, Haiyang Niu, Michele Parrinello
The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods m…
Simple and accurate model of fracture toughness of solids
Haiyang Niu, Shiwei Niu, Artem R. Oganov
Fracture toughness plays an important role in materials design. Along with numerous experimental methods to measure fracture toughness of materials, its understanding and…