Application of the Cauchy integral formula as a tool of analytic continuation for the resummation of divergent perturbation series.

J Chem Phys

Laboratory of Theoretical Chemistry, Institute of Chemistry, Faculty of Science, ELTE Eötvös Loránd University, 112, P.O. Box 32, H-1518 Budapest, Hungary.

Published: January 2019

Previous attempts to the resummation of divergent power series by means of analytic continuation are improved applying the Cauchy integral formula for complex functions. The idea is tested on divergent Møller-Plesset perturbation expansions of the electron correlation energy. In particular, the potential curve of the LiH molecule is computed from single reference MPn results which are divergent for bond distances larger than 3.6 Å. Preliminary results for the Hartree-Fock molecule are also tabulated.

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.5083191DOI Listing

Publication Analysis

Top Keywords

cauchy integral
8
integral formula
8
analytic continuation
8
resummation divergent
8
application cauchy
4
formula tool
4
tool analytic
4
continuation resummation
4
divergent
4
divergent perturbation
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!