Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling-Reference-Cited by-同舟云学术

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Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling

Published:2018-06-26 Issue:8 Volume:14 Page:4353-4359
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Szekeres Béla¹²,Pártay Lívia B.³,Mátyus Edit¹^ORCID

Affiliation:

1. Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, Budapest H-1117, Hungary

2. Department of Numerical Analysis, Faculty of Informatics, Eötvös Loránd University, Pázmány Péter sétány 1/C, Budapest H-1117, Hungary

3. Department of Chemistry, University of Reading, Whiteknights, Reading RG6 6AD, United Kingdom

Funder

Royal Society

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

European Social Fund

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00368

Reference44 articles.

1. ExoMol molecular line lists – XX. A comprehensive line list for H3+

2. High temperature partition functions and thermodynamic data for ammonia and phosphine

3. The partition sum of methane at high temperature

4. Spectrum of hot methane in astronomical objects using a comprehensive computed line list

5. Exact numerical computation of a kinetic energy operator in curvilinear coordinates

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