LDA+U方法之模組化 F90 程式的實作與測試

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Title:	LDA+U方法之模組化 F90 程式的實作與測試
Other Titles:	Implementation and testing of modular F90 program for LDA+U method
Authors:	林則行;Lin, Tse-hsing
Contributors:	淡江大學物理學系碩士班李明憲;Lee, Ming-hsien
Keywords:	第一原理計算;LDA+U;Fortran 90;First-principles calculations;LDA+U;Fortran 90
Date:	2009
Issue Date:	2010-01-11 02:21:14 (UTC+8)
Abstract:	我們研究群所使用基於密度泛函理論的計算軟體CASTEP來研究材料物性在許多系統的計算上相當成功，但是對於過度金屬氧化物這有些局域化d電子態的材料其倍頻係數計算有不精確的情形，所以引入了LDA+U方法來修正，我們研究群使用的 old CASTEP 程式已存在了LDA+U方法，並且也給出合理的結果，我們想要更進一步讓 New CASTEP程式也有LDA+U方法。在嘗試建構New CASTEP LDA+U程式之後，我們也成功的在New CASTEP 上建立了我們的LDA+U程式，並進行了一些測試。測試後我們的LDA+U程式能夠正常運作，得到的結果也能夠符合理論數據，雖然我們的LDA+U程式收斂性仍有待加強，並且仍有一些未完成的部分(不能進行能帶結構計算)，但整體來說仍是一個不錯的參考。 The DFT bases code CASTEP was used in our group for many successful studies of materirals properties of various system.However for transition metal Oxides there localized d-electron casue the calculate SHG coefficient to be not accurate.We used LDA+U to correct the problem which was demonstrated using old CASTEP code. Now we would like to implement LDA+U into New CASTEP.We succeed implement LDA+U code into New CASTEP, and make some test.Our code can normally complete LDA+U calculate,and the result conform with other’s paper.Although our LDA+U code not realy complete(can not be used on band structure calculate) ,but the whole was still a good reference.
Appears in Collections:	[Graduate Institute & Department of Physics] Thesis

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