Annual Review of Physical Chemistry· 2016Q1· Review
Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint
- 694citations
- Q1SCImago
- 2016year
Short summary
Metadynamics, a computational method, enhances sampling of rare events in atomistic simulations by focusing on crucial order parameters, proving useful across many scientific fields.
AI-generated from the title and abstract; the full text is not read.
Key points
- Atomistic simulations face kinetic bottlenecks due to rare events separated by high energy barriers.
- Enhanced sampling methods, including metadynamics, are crucial for overcoming simulation timescale limitations.
- Metadynamics enhances sampling by focusing on identified crucial order parameters or collective variables.
- The method has proven successful across a wide range of scientific applications.
AI-generated from the title and abstract; the full text is not read.
Abstract
Atomistic simulations play a central role in many fields of science. However, their usefulness is often limited by the fact that many systems are characterized by several metastable states separated by high barriers, leading to kinetic bottlenecks. Transitions between metastable states are thus rare events that occur on significantly longer timescales than one can simulate in practice. Numerous enhanced sampling methods have been introduced to alleviate this timescale problem, including methods based on identifying a few crucial order parameters or collective variables and enhancing the sampling of these variables. Metadynamics is one such method that has proven successful in a great variety of fields. Here we review the conceptual and theoretical foundations of metadynamics. As demonstrated, metadynamics is not just a practical tool but can also be considered an important development in the theory of statistical mechanics.
The authors' abstract, as published at the source. Annual Review of Physical Chemistry, 2016 · DOI ↗
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Field: Condensed Matter Physics
Condensed Matter PhysicsPhysics and Astronomy