原子电离:SD能量失衡和Perdew-Zunger自我相互作用校正3D原子中的能量损失
Rohan Maniar1, Priyanka B Shukla2, J Karl Johnson2
1Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118.
概括
研究人员开发了一种新的基态测量方法,用于测量过渡金属中s和d电子的能量不平衡. 这种方法比以前的定义提高了准确性,为这些系统提供了更好的密度函数近似 (DFA).
科学领域:
- 计算化学计算化学
- 量子力学就是量子力学.
- 材料科学 材料科学 材料科学
背景情况:
- 过渡金属系统的精确能量学对于许多应用至关重要.
- 密度函数近似 (DFAs) 需要平衡的s和d电子描述.
- 以前的SD传输错误定义面临着激发状态和强相关性的理论挑战.
研究的目的:
- 定义一个新的,s和d电子能量不平衡的基态测量方法.
- 为了规避与以前的SD传输错误定义相关的理论问题.
- 为了评估各种DFAs的性能和过渡金属的自我相互作用校正.
主要方法:
- 定义了基于3d原子的s和d电子第二电离能误差的基态测量.
- 评估了局部旋转密度近似 (LSDA),佩尔杜-伯克-恩泽霍夫 (PBE) GGA,以及r2SCAN元-GGA.
- 应用了Perdew-Zunger 1981自我相互作用校正和局部缩放方法.
主要成果:
- 性能从LSDA到PBE GGA到r2SCAN元-GGA提高,用于第一排过渡金属.
- 在1981年的Perdew-Zunger自我相互作用校正中观察到很大的基态SD能量失衡 (∼2 eV).
- 一个"节点的3d轨道能量处罚"被确定为大不平衡的原因.
- 将自我相互作用纠正局部化扩展到LSDA,实现了s和d错误的平衡.
结论:
- 新的地面状态测量有效地解决了以前的理论问题.
- r2SCAN元GGA显示过渡金属能量的性能有所改善.
- 自相互作用校正的局部缩放为平衡的s和d电子描述提供了一个有前途的途径.
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