论文标题
确切约束的预测能力和密度功能理论中适当的规范
Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional Theory
论文作者
论文摘要
地面KOHN-SHAM密度功能理论原则上提供了静态外部电势中真实相互作用电子的确切地面能量和电子自旋密度。实际上，必须以计算有效的方式近似交换相关（XC）能量的确切密度功能。已知确切的XC功能的大约二十个数学特性。在这项工作中，我们审查并讨论了有关XC能量和孔的这些已知约束。通过分析一系列日益复杂的密度函数近似（DFA）的顺序，我们认为：（1）对更确切的约束和适当的规范的满意度使功能更具对多电子系统的巨大空间的预测性； （2）拟合键合系统产生的插值DFA可能与拟合集不同的系统无法很好地推断到系统。我们讨论了良好描述的系统的类别以及限制满意度以及未来功能开发的可能性。
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About twenty mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that: (1) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems; (2) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss how the class of well-described systems has grown along with constraint satisfaction, and the possibilities for future functional development.
