密度泛函理論ppt課件-閱讀頁
2025-05-14 00:30本頁面
【正文】 子r = 0交換空穴交換空穴 交換空穴29Si中的對關聯函數 gThe pair correlation function g in the (110) plane, with one electron at the bond center. The atoms and bonds are schematically represented for bond chains along the [111] direction.(a), (b), and (c) show g with electron position r fixed on the bond center and r’ ranging over the (110) plane, for parallel and antiparallel spins in VMC, and the spin averaged form in the LDA, respectively. The largest features are confined mainly to the bonding region where the first electron is located. , etc, PRL783350(97)parallel spin (VMC) opposite spin (VMC) spin averaged (LDA) 30Si中的交換關聯空穴 (a) spinaveraged pair correlation function (VMC) (b) exchangecorrelation hole (VMC) (c) exchange correlation hole (LDA) One electron fixed at the tetrahedral interstitial site in the (110) plane. The atoms and bonds are schematically represented for bond chains along the [111] direction., etc, PRL783350(97) 31交換關聯能的誤差對比Contour plots along the (110) plane for (b) and (c) have the same legend shown to the right of (c). The atoms and bonds are schematically represented for bond chains along the [111] direction.Average density approximation (ADA) 32 小 結? DFT是當今處理相互作用多電子體系電子結構和幾何結構最有力的工具。它獨立于實驗，只需很少幾個熟知的基本物理參數便可運作。已經在計算凝聚態(tài)物理、計算材料科學、量子化學、量子生物學和許多工業(yè)技術部門獲得成功的應用。 DFT最基本的應用依賴于 LDA近似， DFTLDA理論在原子、分子和（有機、無機）固體的基態(tài)性質研究中同樣獲得巨大成功。 DFTLDA理論也存在明顯的 缺點 。 345。其中最重要的是必須解決激發(fā)態(tài)的交換關聯能問題。最近已經提出了不少超越 LDA的理論方法，它們正朝著解決上述各種困難深入發(fā)展。我們將在本課程的第二篇介紹。371D氫鏈的 DFT計算? MokhorstPack mesh點：為簡單起見只取 1個 kpoint。? 確定基函數，構造 H, S并解 KohnSham方
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