Complete basis set extrapolation of electronic correlation energies using the Riemann zeta function.

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ID: 49513
2019
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Abstract
In this communication we demonstrate the effectiveness of the method of complete basis set (CBS) extrapolation of correlation energies based on the application of the Riemann zeta function. Instead of fitting the results obtained with a systematic sequence of one-electron bases with a certain functional form, an analytic re-summation of the missing contributions coming from higher angular momenta, $l$ is performed. The assumption that these contributions vanish asymptotically as an inverse power of $l$ leads to an expression for the CBS limit given in terms of the zeta function. This result is turned into an extrapolation method that is very easy to use and requires no "empirical" parameters to be optimized. The performance of the method is assessed by comparing the results with very accurate reference data obtained with explicitly correlated theories and with results obtained with standard extrapolation schemes. On average, the errors of the zeta-function extrapolation are several times smaller compared with the conventional schemes employing the same sequence of bases. A recipe for the estimation of the residual extrapolation error is also proposed.
Reference Key
lesiuk2019completejournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Lesiuk, Michal;Jeziorski, Bogumil;
Journal journal of chemical theory and computation
Year 2019
DOI
10.1021/acs.jctc.9b00705
URL
Keywords
backscattering radio frequency identification (rfid) rfid sensor inductive coupling radio frequency energy harvesting

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