%0 Journal Article %1 Lin2013393 %A Lin, Shi Ying %A Zhang, Peiyu %A Zhang, John Z.H. %D 2013 %J Chemical Physics Letters %K asymptotic chemistry energy fit function mathematics potential quantum series surface %N 1 %P 393 - 397 %R 10.1016/j.cplett.2012.11.089 %T Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations %U http://www.sciencedirect.com/science/article/pii/S0009261412013954 %V 556 %X 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 H 3 PES appropriate for uses in dynamics calculations. The excellence of the constructed PES is demonstrated by accurate quantum dynamics calculations.

@article{Lin2013393, 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 H 3 PES appropriate for uses in dynamics calculations. The excellence of the constructed PES is demonstrated by accurate quantum dynamics calculations.}, added-at = {2013-01-25T17:36:00.000+0100}, author = {Lin, Shi Ying and Zhang, Peiyu and Zhang, John Z.H.}, biburl = {https://www.bibsonomy.org/bibtex/252a7e309441f614a5e0002f1dac40131/drmatusek}, doi = {10.1016/j.cplett.2012.11.089}, interhash = {50e21388404f98d7cb3dc2bac643b5dd}, intrahash = {52a7e309441f614a5e0002f1dac40131}, issn = {0009-2614}, journal = {Chemical Physics Letters}, keywords = {asymptotic chemistry energy fit function mathematics potential quantum series surface}, month = jan, number = 1, pages = {393 - 397}, timestamp = {2013-02-13T02:44:46.000+0100}, title = {Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations}, url = {http://www.sciencedirect.com/science/article/pii/S0009261412013954}, volume = 556, year = 2013 }