论文标题
Wannier功能在空间和能源中双重位置
Wannier Functions Dually Localized in Space and Energy
论文作者
论文摘要
Bloch轨道的Wannier功能的构建提供了一个单一的自由，可以利用该自由，以产生具有优势性能的浮力功能。最小化空间差异是一个众所周知的选择。另一个先前提出的针对由被占领的Bloch歧管构建的浮游功能，可以最大程度地减少空间和能量方差的加权总和。偏离了所有以前的工作，我们将双重定位扩展到将价和传导带包含在内。在费米能量附近，这些局部局部浮游功能在散装硅和分子乙烯中产生边界（键合和抗抗抗管）轨道，以及金属铜中的$ d $ - 轨道特征。由于它们既是局部化的，又保留了有关轨道能谱的信息，因此双重局部的Wannier功能非常适合将Wannier功能与特定能量范围相关联的轨道依赖性方法。它们自然会引起分数职业，从而可以对DFA总能量进行校正。
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously proposed for Wannier functions constructed from the occupied Bloch manifold, minimizes a weighted sum of spatial and energy variance. Departing from all previous work, we extend dual localization to include both valence and conduction bands together. Near the Fermi energy, these dually localized Wannier functions yield frontier (bonding and antibonding) orbitals in bulk silicon and molecular ethylene, as well as $d$-orbital character in metallic copper. Because they are both localized and retain information about the orbital energy spectrum, dually localized Wannier functions are well suited to orbital-dependent methods that associate Wannier functions with specific energy ranges. They naturally induce fractional occupations, allowing for corrections to the DFA total energy.
