Molecular potential energy surfaces by interpolation: Strategies for faster convergence | Zendy

Gloria E. Moyano | Zendy; Michael A. Collins | Zendy

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Molecular potential energy surfaces by interpolation: Strategies for faster convergence

Author(s) -

Gloria E. Moyano,

Michael A. Collins

Publication year - 2004

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1809579

Subject(s) - interpolation (computer graphics) , convergence (economics) , selection (genetic algorithm) , scheme (mathematics) , energy (signal processing) , algorithm , variance (accounting) , mathematics , mathematical optimization , computer science , statistics , mathematical analysis , artificial intelligence , business , accounting , economics , economic growth , motion (physics)

A method for interpolating molecular potential energy surfaces introduced [Ischtwan and Collins, J. Chem. Phys. 100, 8080 (1994)] and developed as an iterative scheme has been improved by different criteria for the selection of the data points. Refinements in the selection procedure are based on the variance of the interpolation and the direct exploration of the interpolation error, and produce more accurate surfaces than the previously established scheme for the same number of data points.

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