Correlated energy from radial density–energy relations. Issue 3 (15th March 2023)

• Record Type: Journal Article
• Authors: Baskerville, Adam L.; Gray, Conor; Cox, Hazel
• Is Part Of: Royal Society open science. Volume 10:Issue 3(2023)
• Publication Date: 2023-03-15
• Subjects: energy–density relation -- radial density -- energy density -- correlation energy; Science -- Periodicals; 500
• DOI: 10.1098/rsos.221402
• Languages: English
• ISSNs: 2054-5703

Abstract

Abstract : Here, we demonstrate that the radial distribution function can be mapped into a radial density–energy space and the relationship between the radial density and radial energy is linear for the ground and excited states of helium-like systems; the gradient of the resulting straight line delivers the energy of the state considered. To utilize this finding, a simple analytical expression for the total energy in terms of the density at the most probable nucleus–electron distance of the systems considered is derived using a fitting procedure.