论文标题
有效计算包括近似准颗粒能在内的固体中的激子效应
Efficient Calculation of Excitonic Effects in Solids Including Approximated Quasiparticle Energies
论文作者
论文摘要
在这项工作中，我们提出了一个新的程序，以减少计算努力，以计算包括激子效应和近似的准粒子校正。通过求解伯特 - 盐的方程式，考虑到光谱的兴奋子效应，考虑到DFT-1/2方法中获得的准植物特征力和各自的波形。电子孔梯图通过筛选的交换近似。为了证明该过程的能力，我们比较了SI，GE，GAAS，GAAS，GAP，GAP，GAS，INAS，INP，INP和INSB的介电函数的计算性虚拟部分。正确描述了吸收峰的能量位置。与实验结果的良好一致性以及计算努力的大幅度降低使该过程适合研究更复杂系统的光谱。
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving the Bethe-Salpeter equation, considering quasiparticle eigenenergies and respective wavefunctions obtained within DFT-1/2 method. The electron-hole ladder diagrams are approximated by the screened exchange. To prove the capability of the procedure, we compare the calculated imaginary part of the dielectric functions of Si, Ge, GaAs, GaP, GaSb, InAs, InP, and InSb with experimental data. The energy position of the absorption peaks are correctly described. The good agreement with experimental results together with the very significant reduction of computational effort makes the procedure suitable on the investigation of optical spectra of more complex systems.
