SAIP2021

Solving the Schrödinger equation for Hydrogen Molecular ion (H2+) using Sinc functions and empolying both Python and Numpy

26 Jul 2021, 12:30

15m

Potchefstroom Campus (North-West University)

Oral Presentation Track G - Theoretical and Computational Physics Theoretical and Computational Physics

Speaker

OBIAGELI LOVENDA EZENWACHUKWU (UNIVERSITY OF SOUTH AFRICA (UNISA))

Description

In this contribution, we present the results of calculations for the ground state energy of H2+ employing Sinc functions as a basis set as discussed for a number of
examples in [1]. The modifications required to the basis functions to make them suitable for calculating the ground state energy of H2+ as well as the application of the cusp factor formulism [2] are outlined. Finally the resulting energies are investigated as a function of the number of basis functions and double-logarithmic fits are performed. It is found that they converge with an order of at least six.
[1] Proceedings of 64th SAIP Conference 2019, ISBN: 978-0-620-88875-2, edited by Prof. Makaiko Chithambo, p 347
[2] Eur. Phys. J. B. (2019) 92: 230

Level for award;(Hons, MSc, PhD, N/A)?

MSc

Apply to be considered for a student ; award (Yes / No)?

Yes

Presentation Materials

"42-Ezenwachukwu-Solving the Schrödinger equation for Hydrogen Molecular ion(H2+) using Sinc functions and empolying both Python and Numpy.mp4"