GROUND STATE ENERGY OF HYDRO HELIUM CATION (2+) (He++H) CALCULATED BY QUANTUM MONTE CARLO METHOD
Keywords:
Hartree-Fock Method, DMC (Diffusion Monte Carlo), Ground state energy, Slater-Jastrow wave function and Quantum Monte Carlo (QMC).Abstract
In the below study, a well-known theoretically model Quantum Monte Carlo (QMC) is used to determine ground state energy of hydro helium cation (2+) ( ????). We have used (DMC) method Diffusion Quantum Monte Carlo, to find out energy of hydro helium cation (2+) ( ????) for ground state. The Slater-Jastrow trial wave function serves as the basis for our calculation. we used importance sampling technique, to improve the accuracy and using metropolis algorithm for Implementation of method. A Python program is developed for hydro helium cation (2+) ( ????). The energy obtained by using DMC methods is -3.45833 Hartree. Comparison is also made by DHF (Dirac Hartree-Fock) and ROHF (Restricted Open Shell Hartree Fock) methods; this article is helpful for understanding ground state energy and the QMC (Quantum Monte Carlo) method.
