Rovibrational spectroscopy calculations of neon dimer using a phase space truncated Weyl-Heisenberg wavelet basis

The Journal of Chemical Physics
Richard Lombardini, Bill Poirier

Abstract

In a series of earlier articles [B. Poirier J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam J. Chem. Phys. 121, 1690 (2004); B. Poirier and A. Salam J. Chem. Phys. 121, 1740 (2004)], a new method was introduced for performing exact quantum dynamics calculations in a manner that formally defeats exponential scaling with system dimensionality. The method combines an optimally localized, orthogonal Weyl-Heisenberg wavelet basis set with a simple phase space truncation scheme, and has already been applied to model systems up to 17 degrees of freedom (DOF's). In this paper, the approach is applied for the first time to a real molecular system (neon dimer), necessitating the development of an efficient numerical scheme for representing arbitrary potential energy functions in the wavelet representation. All bound rovibrational energy levels of neon dimer are computed, using both one DOF radial coordinate calculations and a three DOF Cartesian coordinate calculation. Even at such low dimensionalities, the approach is found to be competitive with another state-of-the-art method applied to the same system [J. Montgomery and B. Poirier J. Chem. Phys. 119, 6609 (2003)].

Citations

Dec 20, 2012·The Journal of Chemical Physics·Thomas Halverson, Bill Poirier
Jun 2, 2014·The Journal of Chemical Physics·Thomas Halverson, Bill Poirier
Sep 30, 2015·The Journal of Physical Chemistry. a·Thomas Halverson, Bill Poirier
Dec 3, 2016·The Journal of Chemical Physics·H R LarssonD J Tannor
Jul 6, 2019·The Journal of Chemical Physics·Ankit Pandey, Bill Poirier
Jun 9, 2020·The Journal of Chemical Physics·Ankit Pandey, Bill Poirier
Oct 10, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Richard Lombardini, Bill Poirier

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