這項研究是利用第一原理wannier-function方法來描述在I-VII族材料中( LiF, LiCl, LiBr, NaF, NaCl, 和 NaBr) ,強束縛的Frenkel excitons之動態行為。 藉由Wannier functions方法將電子-電洞對(激子)的波函數做傅立葉轉換,以及計算激子的關聯函數之後,可以獲得激子在倒空間中對能量的色散關係,其色散關係也代表著材料中激子在實空間移動能力之大小。 研究的成果可以模擬出非彈性散射實驗的數據, 對照真實實驗之數據結果算是相當的成功,另外我們還討論在不同方向以及材料中關聯函數的色散關係。其中,為了解出激子的關聯函數,設計了「雙粒子動能核心」方法,這包含了激子在空間中移動的資訊,能更有效地描述激子的動態行為。 A first-principles Wannier-function method is proposed to explore the propagation of the strongly bound Frenkel exciton in Alkali Halides ( LiF, LiCl, LiBr, NaF, NaCl, and NaBr). This study find strongly angular dependence of the excitons by means of a direct product of the Fourier transform of the local particle-hole wave functions. This result can straightforward explain the angular resolved inelastic x-ray scattering experiment. Furthermore, in order to solve response function of strongly interacting system within the linear response scheme more effectively, a new approach is proposed by formulating the “effective two-particle kinetic kernel (T) ” which contains all the mobility information of excitons.