Construction of maximally localized Wannier functions

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• 作者：Junbo Zhu 竺俊博 ; Zhu Chen 陈竹 ; Biao Wu 吴飙
• 关键词：Wannier function ; random potential ; cold atomic gases
• 刊名：Frontiers of Physics
• 出版年：2017
• 出版时间：October 2017
• 年：2017
• 卷：12
• 期：5
• 全文大小：565 KB
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Chinese Library of Science
  
• 出版者：Higher Education Press, co-published with Springer-Verlag GmbH
• ISSN：2095-0470
• 卷排序：12

文摘

We present a general method for constructing maximally localized Wannier functions. It consists of three steps: (i) picking a localized trial wave function, (ii) performing a full band projection, and (iii) orthonormalizing with the Löwdin method. Our method is capable of producing maximally localized Wannier functions without further minimization, and it can be applied straightforwardly to random potentials without using supercells. The effectiveness of our method is demonstrated for both simple bands and composite bands.