Becke Axel D, Johnson Erin R
Department of Chemistry, Queen's University, Kingston, Ontario K7L 3N6, Canada.
J Chem Phys. 2006 Jun 14;124(22):221101. doi: 10.1063/1.2213970.
The optimized effective potential (OEP) for exchange was introduced some time ago by Sharp and Horton and by Talman and Shadwick. The integral equation for the OEP is difficult to solve, however, and a variety of approximations have therefore been proposed. These are explicitly orbital dependent and require the same two-electron integrals as Hartree-Fock theory. We have found a remarkably simple approximate effective potential that closely resembles the Talman-Shadwick potential in atoms. It depends only on total densities and requires no two-electron integrals.
用于交换的优化有效势（OEP）是由夏普和霍顿以及塔尔曼和沙德威克在一段时间之前提出的。然而，OEP的积分方程很难求解，因此人们提出了各种近似方法。这些近似方法明确地依赖于轨道，并且需要与哈特里 - 福克理论相同的双电子积分。我们发现了一种非常简单的近似有效势，它在原子中与塔尔曼 - 沙德威克势非常相似。它仅取决于总密度，不需要双电子积分。
