On the triple ionization for vacancy in the core level using diffusion Monte Carlo

摘要: In this paper, we show that the diffusion Monte Carlo method is able to describe triple ionization energies with participation of core electrons. Some states (ground and ionized states) ammonia molecule were calculated trial wave functions constructed by Hartree–Fock Kohn–Sham orbitals. The results are in good agreement theoretical data presented literature, taking into account simplicity strategy, but accuracy was influenced choice orbital construction function (hence quality nodal surface), as suggested Per et al. (J Chem Theory Comput 8:2255–2259, 2012).