Abstract
A variational energy functional for isoelectronic changes is derived which requires only the one-electron operators in the Hamiltonian and knowledge of an eigenstate of one member of the isoelectronic series. Approximate equations are deduced from the main equation. The approximate functionals involve electron densities and first-order reduced density matrices. Numerical examples are presented for the helium isoelectronic series.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.