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Permutationally Invariant Potential Energy Surfaces
Annual Review of Physical Chemistry ( IF 14.7 ) Pub Date : 2018-04-20 00:00:00 , DOI: 10.1146/annurev-physchem-050317-021139
Chen Qu 1 , Qi Yu 1 , Joel M. Bowman 1
Affiliation  

Over the past decade, about 50 potential energy surfaces (PESs) for polyatomics with 4–11 atoms and for clusters have been calculated using the permutationally invariant polynomial method. This is a general, mainly linear least-squares method for precise mathematical fitting of tens of thousands of electronic energies for reactive and nonreactive systems. A brief tutorial of the methodology is given, including several recent improvements. Recent applications to the formic acid dimer (the current record holder in size for a reactive system), the H2-H2O complex, and four protonated water clusters [H+(H2O)n=2,3,4,6] are given. The last application also illustrates extension to large clusters using the many-body representation.

中文翻译:


置换不变势能面

在过去的十年中,已经使用置换不变多项式方法计算了约50个具有4-11个原子的多原子和簇的势能面(PES)。这是一种通用的,主要是线性最小二乘法的方法,用于对无功和无功系统的数万个电子能量进行精确的数学拟合。给出了该方法的简短教程,包括最近的一些改进。甲酸二聚体(目前是反应体系的最大记录保持者),H 2 -H 2 O络合物和四个质子化水簇[H +(H 2 O)n = 2,3,4, 6] 给出。最后一个应用程序还使用多体表示法说明了对大型群集的扩展。

更新日期:2018-04-20
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