1. 計算物理
2. 多體凝態物理
3. 量子輸運理論
4. 熱電綠能
5. 人工智慧元件理論
6. 二維材料接面元件模擬

結合多體物理理論與第一原理數值，利用電腦平行計算方式研究奈米系統的量子物理特性。在非平衡態密度泛函理論與散射理論架構下，模擬計算原子或分子奈米接面的量子輸運性質:分子電子學: 分子奈米接面之電流電壓關係、量子噪音、侷域熱生成、電流引起之力、單分子電晶體元件等。分子自旋電子學: 分子接面之自旋電流、自旋流、自旋軌道偶合作用、近藤效應等。熱電效應: 分子接面之 Seebeck 係數、ZT、奈米致冷機、熱能電能轉換機制。分子動力學熱流熱導率之模擬計算。非彈性電聲子散射效應、shot noise、counting statics。半導體 Shocky barrier 數值模擬計算。

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