Evaluation of Gaussian integrals for the modeling of two-dimensional quantum systems
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.
- Publication:
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arXiv e-prints
- Pub Date:
- November 2021
- DOI:
- 10.48550/arXiv.2111.09638
- arXiv:
- arXiv:2111.09638
- Bibcode:
- 2021arXiv211109638S
- Keywords:
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- Physics - Computational Physics