论文标题
自私校正密度功能理论的系统上可改善的概括
Systematically Improvable Generalization of Self-Interaction Corrected Density Functional Theory
论文作者
论文摘要
Perdew-Zunger自我交织校正（PZSIC）重新引入了对近似密度功能理论（DFT）的确切约束，但可以反常地降解性能，并且在系统上不可改进。我们使用绝热投影形式主义来从仅经历电子自我相互作用的参考系统来得出PZSIC。概括将相关性引入了参考系统，从PZSIC到精确波功能理论进行了系统的桥接。最小的活跃空间可以解决PZSIC悖论，准确处理近平衡和紧密相关的系统。
Perdew-Zunger self-interaction correction (PZSIC) reintroduces an exact constraint to approximate density functional theory (DFT), but can paradoxically degrade performance and is not systematically improvable. We use the Adiabatic Projection formalism to derive PZSIC in terms of a reference system experiencing only electron self-interaction. Generalization introduces correlation into the reference system, systematically bridging from PZSIC to exact wavefunction theory. Minimal active spaces resolve the PZSIC paradox, accurately treating near-equilibrium and strongly-correlated systems.
