Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates. II |
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Authors: | Zbigniew Romanowski |
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Institution: | Interdisciplinary Centre for Materials Modelling, ul. Pawinskiego 5a 02‐106 Warsaw, Poland |
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Abstract: | The efficient algorithm calculating the overlap and the kinetic integrals for the numerical atomic orbitals is presented. On the basis of the prolate spheroidal coordinates, the overlap and the kinetic integral are reduced to the integral over the rectangular domain. The integration over the rectangular domain is performed by the adaptive integration scheme. The developed algorithm is applied to calculate the integrals for the pairs of hydrogen and gallium eigenfunctions. It is demonstrated that high accuracy can be obtained for small number of integrand evaluations what guarantees the efficiency of the presented algorithm. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 |
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Keywords: | prolate spheroidal coordinates overlap integral kinetic integral numerical atomic orbital adaptive integration |
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