论文标题
带电周期系统的自洽潜在校正校正
Self-consistent potential correction for charged periodic systems
论文作者
论文摘要
SuperCell模型通常用于计算局部扰动的电子结构，从散装中或晶体表面或电线表面的理想周期性计算。当对缺陷或吸附剂充电时，将使用jellium柜台充电以维持总体中立，但是在总能量和单电子特征值和特征下，必须校正人工重复的电荷的相互作用。这在平板或电线计算中变得至关重要，jellium柜台电荷可能在真空中引起虚假状态。我们在这里提出了一种自洽的潜在校正计划，并为批量计算提供了成功的测试。
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter charge is applied to maintain overall neutrality, but the interaction of the artificially repeated charges has to be corrected, both in the total energy and in the one-electron eigenvalues and eigenstates. This becomes paramount in slab or wire calculations, where the jellium counter charge may induce spurious states in the vacuum. We present here a self-consistent potential correction scheme and provide successful tests of it for bulk and slab calculations.
