過去的實空間原子領域劃分方式過於人為，多採用球殼狀的分割方式，以致於許多物理性質包含PDOS投影態密度、LDA+U方法都帶有不自然的人為變因‧本論文中的電荷密度分割方法利用空間中電荷密度分佈趨勢提供了自然的原子領域區分方式，利用到了對電荷密度取梯度、插值法與步幅調控，甚至還能找出島狀鍵的分佈，對於物性的預測將能更自然與準確‧ 對於同樣是分子晶體鹽類的兩種二倍頻晶體DAST與DSNS，利用本研究群特有的分析計算工具，包含超極化率計算、能帶解析、SHG density，針對結晶化不同方向壓迫效應造成發色基的影響做分析，比較兩種晶體的行為 To partition real space for atom is artificial in the past, spherical shape around atoms was token as usual, that makes many physical quantities distorted by human factor such as PDOS and LDA+U method. In this thesis we use electronic density and its gradient to divide real space to each atom. By interpolation and step size adjustment we now even find island-shaped bounding between atoms in some cases. That means we can now predict physics quantities more naturally and precisely.
For both organic molecular salts DAST and DSNS using our analysis tools such as band-resolveχ(2)、SHG-Density to see what happened to the chormophores when crystallizing and compare the difference between the two crystals. Exhibiting significantly different behavior in hyperpolarizability when crystallizing