密度泛函（DFT）方法能处理范德华力（Van der Waals forces）吗？

greencalm

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密度泛函（DFT）方法能处理范德华力（Van der Waals forces）吗？
ID:164  分类:量化基础/密度泛函  日期:2005-6-27

  摘要：传统的DFT方法是不考虑范德华力的，在DFT框架中处理范德华力的方法正在发展之中。在现有的常用方法中，用LDA近似处理石墨或富勒烯分子间的作用能得到较好的结果，但这在很大程度上只是巧合；用GGA近似则难以处理石墨、富勒烯体系。  

关键词：密度泛函 DFT 范德华力 Van der Waals forces

  密度泛函（DFT）方法能处理范德华力（Van der Waals forces）吗？

  以下是ABINIT的maillist中的一段相关内容：
  nonlocal interaction (e.g. van der Waals)For \"rigorous\" treatment of van der Waals, you might want to read related papers, for example, \"Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem\" Martin Fuchs and Xavier Gonze, Phys. Rev. B65, 235109 (2002), and references therein... Try also the related tests available in ABINIT.
  But I do not know whether such treatment can practically deal with your targets or not... At present, I think that there are no \"rigorous and convenient\" Exc functionals for van der Waals,for larger systems ...
  By chance, LDA may reproduce sort of van der Waals, for example, in graphite/fullerene systems (i.e. lattice constant may be anyhow reproduced with rather high energy cut-off), but it seems very \"empirical\"... Who knows the reason ? In fact, I also noticed that GGA cannot not reproduce the van der Waals in graphite and C60 fcc solid.
  So we need to pile up our experience for \"difficult\" systems ...
  Hope this helps,
  Masayoshi

  以下是greencalm@zixia 提供的信息：
  最新的epl文章。Europhys. Lett., 70 (3), pp. 355–361 (2005)
  文章标题：Van der Waals forces in the local-orbital Density Functional Theory
  摘要：Van der Waals forces are analyzed in a Density Functional Theory, using a “local orbital occupancy” formulation and second-order perturbation theory. In this approach, the exchange-correlation energy as well as the van der Waals forces are written as a function of the orbital occupation numbers. We present a detailed discussion of the He-He case and calculate the Density Functional-van der Waals energy of the system. Our analysis also suggests an alternative approach for including van der Waals forces in the local-orbital DFTform ulation, namely, to introduce an effective hopping interaction between the orbitals of both atoms. Our results for the He and Ne dimers show the validity and the accuracy of our proposed DFT-van der Waals approach.

  以下是Elizerbeth@zixia提供的信息：

  VASP tutorial里的话
  Neglect of van-der Waals interactions - vdW forces arise from mutual dynamical polarization of the interacting atoms not included in any DFT functional

  综合一下，传统的DFT方法是不考虑范德华力的，在DFT框架中处理范德华力的方法正在发展之中。在现有的常用方法中，用LDA近似处理石墨或富勒烯分子间的作用能得到较好的结果，但这在很大程度上只是巧合；用GGA近似则难以处理石墨、富勒烯体系。  
  

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相关链接:
·密度泛函理论简介
·介绍一本书：MOLECULAR MODELING THEORY AND APPLICATIONS IN THE GEOSCIENCES
·关于密度泛函中的分子能级的意义的讨论
·Latest literatures about first principles calculations

  

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