第一性原理光学计算问题.docVIP

光学计算问题CASTEP中的光学计算以电子结构计算为基础，因为传统DFT在能带计算方面的问题，所以光学计算的准确性受到很大影响，但还是可以得到一些有用信息。而且对于一些strong Coulomb correlation的问题也可以通过LDA+U， LDA+SIC等等进行修正。因此此方面也会得到更多应用。我抛砖引玉先提出一个问题，希望高手解答，大家讨论 对于光学各向异性的晶体，我们要考虑方向性，CASTEP中提供了两个选项，分别是polarized和unpolarized，可以提供各向异性的考虑分别解释如下：Polarized - optical properties are calculated for plane polarized with the specified polarization direction Unpolarized - optical properties are averaged over polarization directions perpendicular to the specified incident direction 但是这两种情况究竟分别适用与研究什么类型材料？以wur结构为例，此种提法the electric field parallel??（E平行c）和 perpendicular （E垂直c）to the crystallographic c axis，分别对应于CASTEP中的哪个选项呢？还有一种提法是分成两个分量：two components, the in-plane component is the average over the x and y directions and the z component which is perpendicular to x-y plane. 这样z分量和x-y plane分量分别可以和CASTEP中的哪种情况对应？polarization vectors perpendicular (E垂直c)and parallel （E平行c）to the crystallographic c axis偏振矢量（or 极化矢量）分别垂直和平行c轴两种情况，这两种情况如果通过MS中对polarized和unpolaried的说明，其实都可以实现的，不知道具体有什么区别？选择两个选项的具体原则该是什么？在回答上面问题的之前，有必要了解一下CASTEP计算光学性质的主要原理，CASTEP计算的光学性质主要电子能带结构中最基本的跃迁方式，其他的考虑不多，如声子（晶格振动吸收），激子，自由电子气光学响应等，在CASTEP里面也有这个说明了，比如：Limitations of the method Local field effects: The level of approximation used here does not take any local field effects into account. These arise from the fact that the electric field experienced at a particular site in the system is screened by the polarizability of the system itself. So, the local field is different from the applied external field (that is, the photon electric field). This can have a significant effect on the spectra calculated (see the example of bulk silicon calculation below) but it is prohibitively expensive to calculate for general systems at present. Quasiparticles and the DFT bandgap: In order to calculate any spectral properties it is necessary to identify the Kohn-Sham eigenvalues with quasiparticle energies. Although there is no formal connection between the two, the similarities between the Schr?dinger-l