Calculate the Ground State Energy of Hydro Helium Cation (2+) (He++H)

  • Ayesha Khurshid Ned University of Engineering & Technology, Address, Karachi Sindh, Pakistan
  • Zia Khan Department of Electrical and Electronic Engineering, Universiti Teknologi Petronas, Malaysia
Keywords: Hydro helium cation, Quantum Monte Carlo, Slater-Jastrow

Abstract

The purpose of this work is to calculate the ground energy of hydro helium cation (2+) by using the Quantum Monte Carlo method. Using the Diffusion Quantum Monte method, we have to calculate the ground energy of hydro helium Cation (2+).our calculation is based on Slater-Jastrow form. We have developed python code and run this on high-performing computers. A very large number of iterations is required to find the best result. We have used the ‘Hartree unit’ in the calculation of electronic wave functions for atoms and molecules. 

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Published
2022-04-02
Section
Articles