TY - JOUR

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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U2 - 10.1016/j.cplett.2012.11.089

DO - 10.1016/j.cplett.2012.11.089

M3 - Article

AN - SCOPUS:84872299119

SN - 0009-2614

VL - 556

SP - 393

EP - 397

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -