标题:Efficient Evaluation of the Accuracy of Molecular Quantum Dynamics on an Approximate Analytical or Interpolated Ab Initio Potential Energy Surface
作者:Zimmermann, Tomas; Ruppen, Julien; Li, Baiqing; Vanicek, Jiri
通讯作者:Vanícˇek, J
作者机构:[Zimmermann, Tomas; Ruppen, Julien; Li, Baiqing; Vanicek, Jiri] Ecole Polytech Fed Lausanne, Lab Theoret Phys Chem, Inst Sci & Ingn Chim, CH-1015 Laus 更多
会议名称:35th Congress of Theoretical Chemists of Latin Expression (QUITEL/CHITEL)
会议日期:SEP 18-22, 2009
来源:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
出版年:2010
卷:110
期:13
页码:2426-2435
DOI:10.1002/qua.22730
关键词:quantum dynamics; quantum fidelity; ab initio method; potential energy; surface; semiclassical
摘要:Ab initio electronic structure methods have reached a satisfactory accuracy for the calculation of static properties, but remain too expensive for quantum dynamical calculations. Recently, an efficient semiclassical method was proposed to evaluate the accuracy of quantum dynamics on an approximate potential without having to perform the expensive quantum dynamics on the accurate potential. Here, this method is applied for the first time to evaluate the accuracy of quantum dynamics on an approximate analytical or interpolated potential in comparison to the quantum dynamics on an accurate potential obtained by an ab initio electronic structure method. Specifically, the vibrational dynamics of H(2) on a Morse potential is compared with that on the full CI potential, and the photodissociation dynamics of CO(2) on a LEPS potential with that on the excited (1)Pi surface computed at the EOM-CCSD/aug-cc-pVDZ level of theory. Finally, the effect of discretization of a potential energy surface on the quantum dynamics is evaluated. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2426-2435, 2010
收录类别:CPCI-S;EI;SCOPUS;SCIE
WOS核心被引频次:17
Scopus被引频次:18
资源类型:会议论文;期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-77954199881&doi=10.1002%2fqua.22730&partnerID=40&md5=5d8778dff287652043fc87174f33fb8f
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