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xirainbow木虫 (正式写手)
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【求助】PWscf计算传输性质的原理跟ATK一样么？
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PWscf中有pwcond.x模块进行传输性质计算， 并且example12中给出了例子。 谁知道它是利用什么原理进行传输性质计算的 跟ATK的DFT+非平衡格林函数方法是一样的么？ 还是使用的其他方法。 或者给我推荐几个参考文献。 请高人回答；） |
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xirainbow
木虫 (正式写手)
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fegg7502(金币+2,VIP+0):thank you very much! 7-19 21:08
fegg7502(金币+2,VIP+0):thank you very much! 7-19 21:08
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刚发现一点眉目，先写到这里吧；） “The PWcond code implements the scattering approach proposed by Choi and Ihm [60] for the study of coherent electron transport in atomic-sized nanocontacts within the Landauer- Büttiker theory. Within this scheme the linear response ballistic conductance is proportional to the quantum-mechanical electron transmission at the Fermi energy for an open quantum system consisting of a scattering region (e.g., an atomic chain or a molecule with some portions of left and right leads) connected ideally from both sides to semi-infinite metallic leads. The transmission is evaluated by solving the Kohn-Sham equations with the boundary conditions that an electron coming from the left lead and propagating rightwards gets partially reflected and partially transmitted by the scattering region. The total transmission is obtained by summing all transmission probabilities for all the propagating channels in the left lead. As a byproduct of the method, the PWcond code provides the complex band structures of the leads, that is the Bloch states with complex kz in the direction of transport, describing wave functions exponentially growing or decaying in the z direction. The original method formulated with NC PPs has been generalized to US PPs both in the scalar relativistic and in the fully relativistic forms.” 这段话是从http://muchong.com/bbs/viewthread.php?tid=1443058&fpage=1里面的文章中摘出来的；） 其中引的[60]文献是http://prola.aps.org/abstract/PRB/v59/i3/p2267_1 哪位有兴趣，一起学习一下吧：P [ Last edited by xirainbow on 2009-7-19 at 19:38 ] |
2楼2009-07-19 19:24:48
xirainbow
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zxzj05(金币+1,VIP+0):3Q! ^_^ 鼓励讨论！ 7-21 16:51
zxzj05(金币+1,VIP+0):3Q! ^_^ 鼓励讨论！ 7-21 16:51
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在http://valenhou.blog.edu.cn/2006/133261.html看到了下面的内容： PWSCF是采用波函数在边界连续的方法来直接处理双电极体系。在计算时，先用pw.x模块计算出电极区和散射区中的波函数等等相关物理量，再用pwcond.x模块计算出电子弹道输运系数(L-B公式)。 |
3楼2009-07-20 22:20:43
