Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations

Shi Ying Lin; Peiyu Zhang; John Z.H. Zhang

doi:10.1016/j.cplett.2012.11.089

Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations

Shi Ying Lin, Peiyu Zhang, John Z.H. Zhang

Chemistry

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

Abstract

A hybrid many-body-expansion/Shepard-interpolation method for constructing globally accurate potential energy surfaces (PESs) is presented. Incorporation of the many-body expansion strategy into the conventional Shepard interpolation method, greatly reduced the configuration space need to be interpolated, and furthermore, all the asymptotic channels can be represented accurately. A total of 30 "ab initio" points (taking LSTH PES as the source of pseudo ab inito calculations) are found to be sufficient for constructing chemically accurate ^H3 PES appropriate for uses in dynamics calculations. The excellence of the constructed PES is demonstrated by accurate quantum dynamics calculations.

Original language	English (US)
Pages (from-to)	393-397
Number of pages	5
Journal	Chemical Physics Letters
Volume	556
DOIs	https://doi.org/10.1016/j.cplett.2012.11.089
State	Published - Jan 29 2013

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2012.11.089

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title = "Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations",

abstract = "A hybrid many-body-expansion/Shepard-interpolation method for constructing globally accurate potential energy surfaces (PESs) is presented. Incorporation of the many-body expansion strategy into the conventional Shepard interpolation method, greatly reduced the configuration space need to be interpolated, and furthermore, all the asymptotic channels can be represented accurately. A total of 30 {"}ab initio{"} points (taking LSTH PES as the source of pseudo ab inito calculations) are found to be sufficient for constructing chemically accurate H3 PES appropriate for uses in dynamics calculations. The excellence of the constructed PES is demonstrated by accurate quantum dynamics calculations.",

author = "Lin, {Shi Ying} and Peiyu Zhang and Zhang, {John Z.H.}",

note = "Funding Information: S.Y.L was supported by Independent Innovation Foundation of Shandong University, IIFSDU , and National Natural Science Foundation of China (Grant No. 21073109 ). J.Z.H.Z thanks financial support from National Natural Science Foundation of China (Grant Nos. 10974054 , and 20933002 ).",

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doi = "10.1016/j.cplett.2012.11.089",

language = "English (US)",

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pages = "393--397",

journal = "Chemical Physics Letters",

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T1 - Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations

AU - Lin, Shi Ying

AU - Zhang, Peiyu

AU - Zhang, John Z.H.

N1 - Funding Information: S.Y.L was supported by Independent Innovation Foundation of Shandong University, IIFSDU , and National Natural Science Foundation of China (Grant No. 21073109 ). J.Z.H.Z thanks financial support from National Natural Science Foundation of China (Grant Nos. 10974054 , and 20933002 ).

PY - 2013/1/29

Y1 - 2013/1/29

N2 - A hybrid many-body-expansion/Shepard-interpolation method for constructing globally accurate potential energy surfaces (PESs) is presented. Incorporation of the many-body expansion strategy into the conventional Shepard interpolation method, greatly reduced the configuration space need to be interpolated, and furthermore, all the asymptotic channels can be represented accurately. A total of 30 "ab initio" points (taking LSTH PES as the source of pseudo ab inito calculations) are found to be sufficient for constructing chemically accurate H3 PES appropriate for uses in dynamics calculations. The excellence of the constructed PES is demonstrated by accurate quantum dynamics calculations.

AB - A hybrid many-body-expansion/Shepard-interpolation method for constructing globally accurate potential energy surfaces (PESs) is presented. Incorporation of the many-body expansion strategy into the conventional Shepard interpolation method, greatly reduced the configuration space need to be interpolated, and furthermore, all the asymptotic channels can be represented accurately. A total of 30 "ab initio" points (taking LSTH PES as the source of pseudo ab inito calculations) are found to be sufficient for constructing chemically accurate H3 PES appropriate for uses in dynamics calculations. The excellence of the constructed PES is demonstrated by accurate quantum dynamics calculations.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations

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