Abstract
The capability of different ansatz kernels, denoted as K(r,r{sup '}), in the calculation of the electron-electron interaction energy is investigated here for an exactly solvable two-electron model atom proposed by Moshinsky. The model atom is in the spin-compensated, paramagnetic ground state. The exact expression for the interaction energy in this state, derived by the diagonal of the second-order density matrix, is used as a rigorous background for comparison. It is found that the form of K{sub M}(r,r{sup '})=2rho(r)rho(r{sup '})-gamma{sup p}(r,r{sup '})gamma{sup q}(r{sup '},r), expressed via the rho(r) density distributions and operator powers of the one-body density matrix gamma(r,r{sup '}), results in the exact value for the interparticle interaction energy of the two-electron model atom if and only if p=q=1/2. Approximate forms with p=qnot =1/2 and with pnot =q at (p+q)=1 give deviations from the exact expression.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
