2018/04/16 by Béla J. Szekeres, Szekeres, Bela, Lívia B. Pártay +3 · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Quantum Physics (quant-ph) #Quantum, superfluid, helium dynamics #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1804.05987
openalex publication_date 2018/04/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In the present work we introduce a computational approach to the absolute\nrovibrational quantum partition function using the path-integral formalism of\nquantum mechanics in combination with the nested sampling technique. The\nnumerical applicability of path-integral nested sampling is demonstrated for\nsmall molecules of spectroscopic interest. The computational cost of the method\nis determined by the evaluation time of a point on the potential-energy surface\n(PES). For efficient PES implementations, the path-integral nested-sampling\nmethod can be a viable alternative to the direct Boltzmann summation technique\nof variationally computed rovibrational energies, especially for medium-sized\nmolecules and at elevated temperatures.\n