Amovilli C, Nagy A
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, Italy.
J Chem Phys. 2008 Nov 28;129(20):204108. doi: 10.1063/1.3026664.
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.
在基态下，对密度可通过求解一个双粒子问题的单一辅助方程来确定。本文提出了一种确定该方程中泡利势的新方法，并从对密度的可靠描述出发，推导出了原子体系的解析表达式。给出了对铍以及等电子的C(2+)和O(4+)离子的测试计算结果。
