A non-hierarchical correlation discrete variable representation

Ellerbrock R, Manthe U (2022)
Journal of Chemical Physics 156(13): 134107.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Autor*in
Ellerbrock, Roman; Manthe, UweUniBi
Abstract / Bemerkung
The correlation discrete variable representation (CDVR) facilitates (multi-layer) multi-configurational time-dependent Hartree (MCTDH) calculations with general potentials. It employs a layered grid representation to efficiently evaluate all potential matrix elements appearing in the MCTDH equations of motion. The original CDVR approach and its multi-layer extension show a hierarchical structure: the size of the grids employed at the different layers increases when moving from an upper layer to a lower one. In this work, a non-hierarchical CDVR approach, which uses identically structured quadratures at all layers of the MCTDH wavefunction representation, is introduced. The non-hierarchical CDVR approach crucially reduces the number of grid points required, compared to the hierarchical CDVR, shows superior scaling properties, and yields identical results for all three representations showing the same topology. Numerical tests studying the photodissociation of NOCl and the vibrational states of CH3 demonstrate the accuracy of the non-hierarchical CDVR approach.
Erscheinungsjahr
2022
Zeitschriftentitel
Journal of Chemical Physics
Band
156
Ausgabe
13
Art.-Nr.
134107
eISSN
1089-7690
Page URI
https://pub.uni-bielefeld.de/record/2962328

Zitieren

Ellerbrock R, Manthe U. A non-hierarchical correlation discrete variable representation. Journal of Chemical Physics. 2022;156(13): 134107.
Ellerbrock, R., & Manthe, U. (2022). A non-hierarchical correlation discrete variable representation. Journal of Chemical Physics, 156(13), 134107. https://doi.org/10.1063/5.0088509
Ellerbrock, R., and Manthe, U. (2022). A non-hierarchical correlation discrete variable representation. Journal of Chemical Physics 156:134107.
Ellerbrock, R., & Manthe, U., 2022. A non-hierarchical correlation discrete variable representation. Journal of Chemical Physics, 156(13): 134107.
R. Ellerbrock and U. Manthe, “A non-hierarchical correlation discrete variable representation”, Journal of Chemical Physics, vol. 156, 2022, : 134107.
Ellerbrock, R., Manthe, U.: A non-hierarchical correlation discrete variable representation. Journal of Chemical Physics. 156, : 134107 (2022).
Ellerbrock, Roman, and Manthe, Uwe. “A non-hierarchical correlation discrete variable representation”. Journal of Chemical Physics 156.13 (2022): 134107.

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