Contributors

Bağcı, Hakan; Bondar, V. S.; Celzard, Alain; Chen, Pai‐Yen; D’Aloia, Alessandro Giuseppe; D’Amore, M.; Farhat, Mohamed; Fierro, Vanessa; Hanson, George W.; Hartmann, R.R.; Kaplas, Tommi; Kuzhir, P.; Lambin, Philippe; Letellier, M.; Lobet, Michaël; Low, Tony; Macutkevič, J.; Maffucci, Antonio; Majérus, Bruno; Maksimenko, S. A.; Михеев, Г. М.; Mogileva, T. N.; Nemilentsau, Andrei; Paddubskaya, A.; Portnoi, M.E.; Puzyr, A. P.; Sakhdari, Maryam; Saroka, V.A.; Sarto, Maria Sabrina; Шуба, М. В.; Slepyan, G. Ya.; Svirko, Yu. P.; Vanyukov, V. V.

doi:10.1016/b978-0-08-102393-8.09993-3

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“…This causes all internal computations to be done to at most 40−digit precision. Julia programming language [105,106] is used for computation of the fully analtytical method. This programming language allow easy use of this existing code written in C or F ortran programming languages.…”

Section: Resultsmentioning

confidence: 99%

Analytical evaluation of relativistic molecular integrals. II: Method of computation for molecular auxiliary functions involved

Bağcı

Hoggan

Adak

2018

Rend. Fis. Acc. Lincei

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Fully analytical method for calculation of the molecular integrals over Slater−type orbitals with non−integer principal quantum numbers are proposed. These integrals are expressed through relativistic molecular auxiliary functions derived in our previous paper [Phys. Rev. E 91, 023303 (2015)]. The procedure for computation of the molecular auxiliary functions is detailed. It applies both in relativistic and non-relativistic electronic structure theory. It is capable of yielding highly accurate molecular integrals for all ranges of orbital parameters and quantum numbers.

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Section: Resultsmentioning

confidence: 99%