Ab initio SOFA quantum dynamics for chemical reaction

D. H. Zhang; D. Y. Wang; T. Peng; J. Z.H. Zhang

doi:10.1016/S0009-2614(99)00550-3

Ab initio SOFA quantum dynamics for chemical reaction

D. H. Zhang, D. Y. Wang, T. Peng, J. Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

This Letter presents a sequential one-dimensional fitting approach (SOFA) to generate potential energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could bypass the tedious and often intractable process of fitting global multi-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its numerical application to the benchmark H₂+OH reaction in five mathematical dimensions are presented in this Letter.

Original language	English (US)
Pages (from-to)	453-462
Number of pages	10
Journal	Chemical Physics Letters
Volume	307
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(99)00550-3
State	Published - Jul 9 1999

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Ab initio SOFA quantum dynamics for chemical reaction",

abstract = "This Letter presents a sequential one-dimensional fitting approach (SOFA) to generate potential energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could bypass the tedious and often intractable process of fitting global multi-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its numerical application to the benchmark H2+OH reaction in five mathematical dimensions are presented in this Letter.",

author = "Zhang, {D. H.} and Wang, {D. Y.} and T. Peng and Zhang, {J. Z.H.}",

note = "Funding Information: Funding by the National Science Foundation and the Petroleum Research Fund are acknowledged. DHZ acknowledges the Academic research Grant RP970632, National University of Singapore, for partial support.",

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AU - Peng, T.

AU - Zhang, J. Z.H.

N1 - Funding Information: Funding by the National Science Foundation and the Petroleum Research Fund are acknowledged. DHZ acknowledges the Academic research Grant RP970632, National University of Singapore, for partial support.

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N2 - This Letter presents a sequential one-dimensional fitting approach (SOFA) to generate potential energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could bypass the tedious and often intractable process of fitting global multi-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its numerical application to the benchmark H2+OH reaction in five mathematical dimensions are presented in this Letter.

AB - This Letter presents a sequential one-dimensional fitting approach (SOFA) to generate potential energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could bypass the tedious and often intractable process of fitting global multi-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its numerical application to the benchmark H2+OH reaction in five mathematical dimensions are presented in this Letter.

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Ab initio SOFA quantum dynamics for chemical reaction

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