JRAF: A Julia package for computation of relativistic molecular auxiliary functions

Bağcı, A.

doi:10.1016/j.cpc.2021.108276

Cited by 3 publications

(3 citation statements)

References 40 publications

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“…The numerical global-adaptive scheme with the Gauss-Kronrod numerical integration extension was used to obtain the required precision. In the second series, a new fully analytical method of calculation was developed [49][50][51]79]. The molecular integrals were expressed through relativistic molecular auxiliary functions defined in prolate spheroidal coordinates.…”

Section: Resultsmentioning

confidence: 99%

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Complete and orthonormal sets of exponential-type orbitals with non-integer quantum numbers

Bağcı

Hoggan

2023

J. Phys. A: Math. Theor.

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Atomic and molecular orbitals show exponential decrease at long range. Complete orthonormal basis sets for atoms should satisfy this criterion. A number of such bases have been used in physics (e.g. Coulomb Sturmians). The challenge of this work is first adapting Slater type Orbitals for this role, as they are not radially orthogonal. Even more important is their generalisation to non-integer quantum numbers that have applications for configuration interaction (CI). This generalisation requires the whole apparatus of non-integer calculus that is presented using the Riemann-Liouville approach.

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Section: Resultsmentioning

confidence: 99%

“…They can be calculated by using the methods presented in [51,84]. The computer program code [79] written by one of the authors in the Julia programming language is available to used for calculation of relativistic molecular auxiliary functions.…”

Section: Resultsmentioning

confidence: 99%

Complete and orthonormal sets of exponential-type orbitals with non-integer quantum numbers

Bağcı

Hoggan

2023

J. Phys. A: Math. Theor.

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“…They can be calculated by using the methods presented in [9,14]. The computer program code [19] written by one of the authors in the Julia programming language is available to used for calculation of relativistic molecular auxiliary functions.…”

Section: Introductionmentioning

confidence: 99%

I. Complete and orthonormal sets of exponential-type orbitals with noninteger principal quantum numbers

Bağcı¹,

Hoggan²

2022

Preprint

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The numerical Gram−Schmidt procedure is performed for the non−integer Slater−type orbitals. Formulas for the linear combination coefficients are derived. They are used to transform orthonormal basis functions into the Slater−type orbitals or vice versa. A closed form expression for the orthogonalized Slater−type orbitals is achieved. It is used to generalize complete orthonormal exponential−type orbitals basis sets obtained by Guseinov in [Int. J. Quant. Chem. 90, 114 (2002)] to non−integer values of principal quantum numbers.

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A Bi−directional method for evaluating integrals involving higher transcendental functions. HyperRAF: A Julia package for new hyper−radial functions

Bağcı,

Aucar

2024

Computer Physics Communications

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JRAF: A Julia package for computation of relativistic molecular auxiliary functions

Cited by 3 publications

References 40 publications

Complete and orthonormal sets of exponential-type orbitals with non-integer quantum numbers

Complete and orthonormal sets of exponential-type orbitals with non-integer quantum numbers

I. Complete and orthonormal sets of exponential-type orbitals with noninteger principal quantum numbers

A Bi−directional method for evaluating integrals involving higher transcendental functions. HyperRAF: A Julia package for new hyper−radial functions

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