Self-interaction free local exchange potentials applied to metallic systems.
Self-interaction free local exchange potentials applied to metallic systems.
复制标题
适用于金属系统的无自相互作用局部交换势。
DOI：
10.1088/1361-648x/aa7ba6
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Clark SJ
中科院分区：
文献类型：
--
作者：
Clark SJ
我们扩展了局域交换方法的形式，来计算和研究金属的电子结构。众所周知，Hartree-Fock方法在应用于金属时显示出非物理行为，然而通过DFT的精确交换方法和使用我们的局部Fock交换方法可以精确地描述金属能带结构。
We extend the formalism of local exchange methods to calculate and investigate the electronic structure of metals. It is well-known that the Hartree–Fock method when applied to metals shows unphysical behaviour, however the accurate treatment of exchange via DFT's exact exchange method and using our local Fock exchange method can be used to describe metallic band structures accurately.