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Title: A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations

In this paper, we extend the previously introduced Post-Quantization Constraints (PQC) procedure [G. Guillon, T. Zeng, and P.-N. Roy, J. Chem. Phys. 138, 184101 (2013)] to construct approximate propagators and energy estimators for different rigid body systems, namely, the spherical, symmetric, and asymmetric tops. These propagators are for use in Path Integral simulations. A thorough discussion of the underlying geometrical concepts is given. Furthermore, a detailed analysis of the convergence properties of the density as well as the energy estimators towards their exact counterparts is presented along with illustrative numerical examples. The Post-Quantization Constraints approach can yield converged results and is a practical alternative to so-called sum over states techniques, where one has to expand the propagator as a sum over a complete set of rotational stationary states [as in E. G. Noya, C. Vega, and C. McBride, J. Chem. Phys. 134, 054117 (2011)] because of its modest memory requirements.
Authors:
; ;  [1]
  1. Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1 (Canada)
Publication Date:
OSTI Identifier:
22224088
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; NUMERICAL ANALYSIS; PATH INTEGRALS; PROPAGATOR; QUANTIZATION; ROTATIONAL STATES; SIMULATION