A numerical solution to the integral equation for atomic pair energies
Date of Original Version
Integral equations are developed diagrammatically for atomic and molecular pair energies. The equations are solved with numerical basis functions by transforming the integral equations into linear algebraic equations with the introduction of a suitable quadrature formula. For the first time, pair energy diagrams are evaluated to infinite order, which include non-diagonal as well as the usual diagonal contributions. Preliminary calculations are performed on the correlation energy of the ground state of the helium atom using a numerical VN–1 basis set. In the case of helium, the diagonal contribution to the total pair result is found to be in error by less than 5 per cent. © Taylor & Francis Group, LLC.
Publication Title, e.g., Journal
Dutta, N. C., and David L. Freeman. "A numerical solution to the integral equation for atomic pair energies." Molecular Physics 36, 3 (1978). doi: 10.1080/00268977800101821.