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arXiv 1510.03425cond-mat.str-elcond-mat.mtrl-sciphysics.atm-clusphysics.chem-phquant-ph
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常规密度泛函理论方法描述Mott现象的No-go定理

No-go theorem for the description of Mott phenomena with conventional Density Functional Theory methods

Zu-Jian Ying, Valentina Brosco, Giorgia Maria Lopez, Daniele Varsano, Paola Gori-Giorgi, José Lorenzana

摘要:

密度泛函理论为固体电子结构的现实描述提供了最广泛的框架,但强关联系统的描述至今仍然难以捉摸。在这里,我们考虑一个特定的限制电子在一个周期性的离子势,其中一个带的描述变得准确的所有方式从弱相关的金属制度的强相关的莫特-哈伯德制度。我们提供了一个必要条件的密度泛函应该满足描述Mott-Hubbard行为,并表明它是不满足标准和广泛使用的本地,半本地和混合泛函。我们说明的情况下,一个少原子系统,并提供了一个解析近似的精确交换相关势的基础上变分波函数,它明确显示了正确的行为提供了一个强大的计划,结合晶格和连续方法。

英文摘要:

Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a particular limit of electrons in a periodic ionic potential in which a one-band description becomes exact all the way from the weakly-correlated metallic regime to the strongly-correlated Mott-Hubbard regime. We provide a necessary condition a density functional should fulfill to describe Mott-Hubbard behavior and show that it is not satisfied by standard and widely used local, semilocal and hybrid functionals. We illustrate the condition in the case of a few-atom system and provide an analytic approximation to the exact exchange-correlation potential based on a variational wave function which shows explicitly the correct behavior providing a robust scheme to combine lattice and continuum methods.

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