2016-01-012024-05-18https://scholars.lib.ntu.edu.tw/handle/123456789/698727摘要：具可調相互作用勢之系統可能擁有一些新奇的特性。我們計畫以高精確波函數計算方法，來探討這個可能性。此外，為了能有效率地處理大尺度系統，我們計畫發展適用於該系統之密度泛函理論，並建立各類資料庫，以檢驗泛函之精確度。再者，我們將推廣先前在本組已發展的精確能隙算法至具可調相互作用勢之系統。<br> Abstract: Systems with tunable interparticle interactions can exhibit a wealth of fascinating properties. To explore this possibility, we plan to examine the electronic properties of various molecules with varying interparticle interactions, using the highly accurate ab initio wavefunction methods associated with those interparticle interactions. Besides, to achieve a favorable balance between cost and performance, we plan to develop an efficient density functional method for large systems with those interparticle interactions, and to examine its accuracy on various databases. In addition, we plan to extend our previously developed scheme for the evaluation of the fundamental gap in the electronic systems to systems with tunable interparticle interactions.密度泛函理論電子結構可調式相互作用密度泛函近似能隙修正Density Functional TheoryElectronic StructureTunable InteractionsDensity Functional ApproximationEnergy Gap Correction