000149360 001__ 149360
000149360 005__ 20190604054635.0
000149360 0247_ $$2doi$$a10.1002/qua.22730
000149360 022__ $$a0020-7608
000149360 02470 $$2ISI$$a000282235600012
000149360 037__ $$aARTICLE
000149360 245__ $$aEfficient evaluation of the accuracy of molecular quantum dynamics on an approximate analytical or interpolated ab initio potential energy surface
000149360 269__ $$a2010
000149360 260__ $$bWiley-Blackwell$$c2010
000149360 336__ $$aJournal Articles
000149360 520__ $$aAb 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 H2 on a Morse potential is compared with that on the full CI potential, and the photodissociation dynamics of CO2 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.
000149360 6531_ $$aquantum dynamics
000149360 6531_ $$aquantum fidelity
000149360 6531_ $$aab initio method
000149360 6531_ $$apotential energy surface
000149360 6531_ $$asemiclassical
000149360 6531_ $$aCoupled-Cluster Method
000149360 6531_ $$aTriatomic-Molecules
000149360 6531_ $$aPhotodissociation
000149360 6531_ $$aEquation
000149360 6531_ $$aSystems
000149360 6531_ $$aMotion
000149360 6531_ $$aCo2
000149360 6531_ $$aNm
000149360 700__ $$0242994$$g187721$$aZimmermann, Tomas
000149360 700__ $$aRuppen, Julien
000149360 700__ $$aLi, Baiqing
000149360 700__ $$aVanicek, Jiri$$g181577$$0240352
000149360 773__ $$j110$$tInternational Journal of Quantum Chemistry$$k13$$q2426-2435
000149360 8564_ $$uhttp://www3.interscience.wiley.com/journal/123511806/abstract$$zURL
000149360 8564_ $$uhttps://infoscience.epfl.ch/record/149360/files/Int_J_Quant_Chem2010_1.pdf$$zn/a$$s266642
000149360 909C0 $$xU11812$$0252116$$pLCPT
000149360 909CO $$ooai:infoscience.tind.io:149360$$qGLOBAL_SET$$pSB$$particle
000149360 917Z8 $$x181577
000149360 917Z8 $$x187542
000149360 937__ $$aEPFL-ARTICLE-149360
000149360 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000149360 980__ $$aARTICLE