Optimized effective potential in finite-basis-set treatment
Optimized effective potential in finite-basis-set treatment
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DOI：
10.1088/0953-4075/34/12/312
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发表时间：
2001-06-28
影响因子：
1.6
通讯作者：
Nesbet, RK
中科院分区：
文献类型：
--
作者：
Colle, R;Nesbet, RK
提出了一种求解优化有效势法中心方程的新方法，并将其应用于仅交换、轨道相关的能量泛函。优化的局部势被写为 Slater 交换势的总和，它给出了精确的渐近行为加上由 L-2 函数的线性组合表示的短程校正。该方法易于实现，也可以有效地应用于分子和团簇，并给出高质量的结果。将闭壳原子获得的能量、特征值和密度与相应的 Hartree-Fock 量进行比较。
A new method for solving the central equation of the optimized effective potential method is presented and applied to the exchange-only, orbital-dependent energy functional. The optimized local potential is written as the sum of a Slater exchange potential, that gives the exact asymptotic behaviour plus a short-range correction represented by a linear combination of L-2-functions. The method is easy to implement, can also be efficiently applied to molecules and clusters and gives high-quality results. Energies, eigenvalues and densities obtained for closed-shell atoms are compared with the corresponding Hartree-Fock quantities.