Direct computation of the quantum partition function by path-integral nested sampling

Szekeres, B., Partay, L. B. and Mátyus, E. (2018) Direct computation of the quantum partition function by path-integral nested sampling. Journal of Chemical Theory and Computation, 14 (8). pp. 4353-4259. ISSN 1549-9626 doi: 10.1021/acs.jctc.8b00368

Abstract/Summary

In the present work we introduce a computational approach to the absolute rovibrational quantum partition function using the path-integral formalism of quantum mechanics in combination with the nested sampling technique. The numerical applicability of path-integral nested sampling is demonstrated for small molecules of spectroscopic interest. The computational cost of the method is determined by the evaluation time of a point on the potential energy surface (PES). For efficient PES implementations, the path-integral nested sampling method can be a viable alternative to the direct-Boltzmann-summation technique of variationally computed rovibrational energies, especially for medium-sized molecules and at elevated temperatures.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/78530
Identification Number/DOI	10.1021/acs.jctc.8b00368
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Uncontrolled Keywords	Physical and Theoretical Chemistry, Computer Science Applications
Publisher	American Chemical Society
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