Modeling the Pauli potential in the pair density functional theory.
In the ground state the pair density can be determined by solving a single auxiliary equation of a two-particle problem. A novel method for determining the Pauli potential entering this equation is presented and, starting from a reliable description of the pair density, an analytical expression is derived for atomic systems. Test calculations are presented for Be and isoelectronic C(2+) and O(4+) ions.
Amovilli
C
C
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, Italy.
Nagy
A
A