论文标题
在可分析可溶解的胡克原子上测试Koopmans光谱功能
Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom
论文作者
论文摘要
Koopmans光谱功能是一类旨在准确预测光谱特性的轨道密度依赖性功能。它们的做法明显好于其Kohn-Sham密度功能性理论对应物，正如早期在分子和散装系统基准的作品中所证明的那样。这项工作是一项互补的研究，在其中 - 我们没有与真实的多电子系统进行比较，而是在Hooke的原子上测试Koopmans光谱功能，这是一种玩具两电子系统，具有分析解决方案，可用于其谐波限制潜力的特定优势。正如这些计算清楚地说明的那样，Koopmans频谱功能在描述Hooke的原子方面做得非常出色。这项工作还可以更广泛地更广泛地了解Koopmans光谱功能的功能。
Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn-Sham density-functional theory counterparts, as demonstrated in earlier works on benchmarks of molecules and bulk systems. This work is a complementary study where -- instead of comparing against real, many-electron systems -- we test Koopmans spectral functionals on Hooke's atom, a toy two-electron system that has analytical solutions for particular strengths of its harmonic confining potential. As these calculations clearly illustrate, Koopmans spectral functionals do an excellent job of describing Hooke's atom across a range of confining potential strengths. This work also provides broader insight into the features and capabilities of Koopmans spectral functionals more generally.
