Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals
Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals
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DOI：
10.1103/physrevmaterials.2.040801
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发表时间：
2018-04-13
影响因子：
3.4
通讯作者：
Godby, R. W.
中科院分区：
文献类型：
--
作者：
Elmaslmane, A. R.;Wetherell, J.;Godby, R. W.
我们通过直接将混合泛函给出的电子密度和准粒子能隙与求解多电子薛定谔方程获得的精确量进行比较来评估它们的准确性。我们通过几个物理合理的约束之一（包括广义库普曼斯定理）确定 Hartree-Fock 交换的混合，以近似混合泛函中的交换相关性。我们发现，混合泛函在交换主导系统和相关系统中都能产生极其准确的电子密度和能隙。我们还讨论了筛选 Fock 算子在混合泛函成功中的作用。
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving themany-electron Schrodinger equation. We determine the admixture of Hartree-Fock exchange to approximate exchange-correlation in our hybrid functional via one of several physically justified constraints, including the generalized Koopmans' theorem. We find that hybrid functionals yield strikingly accurate electron densities and gaps in both exchange-dominated and correlated systems. We also discuss the role of the screened Fock operator in the success of hybrid functionals.