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Exploring Energy Landscapes
Annual Review of Physical Chemistry ( IF 11.7 ) Pub Date : 2018-04-20 00:00:00 , DOI: 10.1146/annurev-physchem-050317-021219
David J. Wales 1
Affiliation  

Recent advances in the potential energy landscapes approach are highlighted, including both theoretical and computational contributions. Treating the high dimensionality of molecular and condensed matter systems of contemporary interest is important for understanding how emergent properties are encoded in the landscape and for calculating these properties while faithfully representing barriers between different morphologies. The pathways characterized in full dimensionality, which are used to construct kinetic transition networks, may prove useful in guiding such calculations. The energy landscape perspective has also produced new procedures for structure prediction and analysis of thermodynamic properties. Basin-hopping global optimization, with alternative acceptance criteria and generalizations to multiple metric spaces, has been used to treat systems ranging from biomolecules to nanoalloy clusters and condensed matter. This review also illustrates how all this methodology, developed in the context of chemical physics, can be transferred to landscapes defined by cost functions associated with machine learning.

中文翻译:


探索能源景观

着重介绍了势能态势方法的最新进展,包括理论和计算方面的贡献。处理当代关注的分子和凝聚态系统的高维数,对于理解如何在景观中编码紧急属性以及计算这些属性同时忠实地表示不同形态之间的障碍非常重要。以全维为特征的路径可用于构建动力学过渡网络,可证明可用于指导此类计算。能源景观的观点也为结构预测和热力学性质分析提供了新的程序。流域总体优化,具有替代性的接受标准和对多个度量空间的概括,已用于处理从生物分子到纳米合金簇和冷凝物的系统。这篇综述还说明了如何在化学物理学的背景下开发出所有这种方法,并将其转移到与机器学习相关的成本函数所定义的环境中。

更新日期:2018-04-20
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