Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach

Zhao B, Manthe U (2021)
The Journal of chemical physics 154(10): 104115.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
Multi-configurational time-dependent Hartree (MCTDH) calculations using time-dependent grid representations can be used to accurately simulate high-dimensional quantum dynamics on general ab initio potential energy surfaces. Employing the correlation discrete variable representation, sets of direct product type grids are employed in the calculation of the required potential energy matrix elements. This direct product structure can be a problem if the coordinate system includes polar and azimuthal angles that result in singularities in the kinetic energy operator. In the present work, a new direct product-type discrete variable representation (DVR) for arbitrary sets of polar and azimuthal angles is introduced. It employs an extended coordinate space where the range of the polar angles is taken to be [-pi, pi]. The resulting extended space DVR resolves problems caused by the singularities in the kinetic energy operator without generating a very large spectral width. MCTDH calculations studying the F·CH4 complex are used to investigate important properties of the new scheme. The scheme is found to allow for more efficient integration of the equations of motion compared to the previously employed cot-DVR approach [G. Schiffel and U. Manthe, Chem. Phys. 374, 118 (2010)] and decreases the required central processing unit times by about an order of magnitude.
Erscheinungsjahr
2021
Zeitschriftentitel
The Journal of chemical physics
Band
154
Ausgabe
10
Art.-Nr.
104115
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2953002

Zitieren

Zhao B, Manthe U. Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of chemical physics. 2021;154(10): 104115.
Zhao, B., & Manthe, U. (2021). Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of chemical physics, 154(10), 104115. https://doi.org/10.1063/5.0045054
Zhao, B., and Manthe, U. (2021). Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of chemical physics 154:104115.
Zhao, B., & Manthe, U., 2021. Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of chemical physics, 154(10): 104115.
B. Zhao and U. Manthe, “Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach”, The Journal of chemical physics, vol. 154, 2021, : 104115.
Zhao, B., Manthe, U.: Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of chemical physics. 154, : 104115 (2021).
Zhao, Bin, and Manthe, Uwe. “Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach”. The Journal of chemical physics 154.10 (2021): 104115.

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