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Molecular potential energy surfaces by interpolation: Strategies for faster convergence

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Date

2004-11-22

Authors

Moyano, Gloria E.
Collins, Michael A.

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics

Abstract

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.

Description

Keywords

Keywords: Interpolation; Molecular orientation; Monte Carlo methods; Polynomials; Potential energy; Quantum theory; Surface properties; Computational cost; Minimum energy path (MEP); Potential energy surfaces (PES); Quantum chemistry; Molecular dynamics

Citation

URI

http://hdl.handle.net/1885/15813

Collections

Open Access Research

Source

The Journal of Chemical Physics

Type

Journal article

Book Title

Entity type

Access Statement

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DOI

10.1063/1.1809579

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01_Moyano_Molecular_potential_energy_2004.pdf (570.73 KB)

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