约束密度泛函近似产生自相互作用自由势
Constraining density functional approximations to yield self-interaction free potentials
摘要：
自相互作用（SI）是密度泛函近似中的一个主要问题，也是与实验结果严重偏离的原因。在这里，我们建议优化密度泛函的总能量的有效本地潜力，约束下的有效潜力，保证它是免费的SI错误，因此渐近正确的。更具体地说，我们约束的Hartree，交换和相关电位是一个非负的有效排斥密度的$N-1$电子的静电势。通过这种方式，最佳有效势表现出正确的渐近衰减，从而显著改善单电子性质。
英文摘要：
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local potential, under constraints for the effective potential that guarantee it is free from SI errors and consequently asymptotically correct. More specifically, we constrain the Hartree, exchange and correlation potential to be the electrostatic potential of a non-negative effective repulsive density of $N-1$ electrons. In this way, the optimal effective potentials exhibit the correct asymptotic decay, resulting in significantly improved one-electron properties.
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