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arXiv · 2111.09638

Evaluation of Gaussian integrals for the modeling of two-dimensional quantum systems

Øyvind Sigmundson Schøyen·Håkon Emil Kristiansen·Alfred Alocias Mariadason
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Abstract

We have developed a McMurchie-Davidson-like recursion formula for efficient evaluation of the Coulomb attraction and interaction matrix elements between two-dimensional primitive Cartesian Gaussian type orbitals. We also present recurrence schemes for combined position and differential operator integrals, and three-center Gaussian integrals. The Cartesian Gaussian orbitals are isotropic in the exponent, but with arbitrary centers and angular momentum.

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Øyvind Sigmundson Schøyen, Håkon Emil Kristiansen, Alfred Alocias Mariadason. 2021-11-29. Evaluation of Gaussian integrals for the modeling of two-dimensional quantum systems. https://arxiv.org/abs/2111.09638

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