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A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations.
- Source :
-
Journal of Chemical Physics . Nov2013, Vol. 139 Issue 18, p184115. 10p. 7 Graphs. - Publication Year :
- 2013
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 139
- Issue :
- 18
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 92706734
- Full Text :
- https://doi.org/10.1063/1.4829506