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arXiv 1012.4296cond-mat.mes-hall
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晶格Hamilton量的含时键流泛函理论:基本定理及其在电子输运中的应用

Time-dependent bond-current functional theory for lattice Hamiltonians: fundamental theorem and application to electron transport

S. Kurth, G. Stefanucci

摘要:

含时密度泛函理论(DFT)的基石,龙格-格罗斯定理,证明了连续哈密顿量的TD势和TD密度之间的一一对应。然而,在所有实际的实现中,基组是离散的,并且系统有效地由晶格哈密顿量描述。我们指出的困难,推广的龙格-Groos证明离散的情况下,从而认可最近提出的TD键流泛函理论(BCFT)作为一个可行的替代方案。TDBCFT是基于TD Peierl相和晶格系统的TD键电流之间的一一对应关系。我们应用TDBCFT形式主义的电子输运通过一个简单的相互作用的设备弱耦合到两个偏置的非相互作用的铅。我们采用Kohn-Sham Peierl的相位,它是密度的不连续函数,这是描述库仑阻塞的一个重要性质。如显式时间传播所示,不连续性可能会阻止有偏系统达到稳态。

英文摘要:

The cornerstone of time-dependent (TD) density functional theory (DFT), the Runge-Gross theorem, proves a one-to-one correspondence between TD potentials and TD densities of continuum Hamiltonians. In all practical implementations, however, the basis set is discrete and the system is effectively described by a lattice Hamiltonian. We point out the difficulties of generalizing the Runge-Groos proof to the discrete case and thereby endorse the recently proposed TD bond-current functional theory (BCFT) as a viable alternative. TDBCFT is based on a one-to-one correspondence between TD Peierl's phases and TD bond-currents of lattice systems. We apply the TDBCFT formalism to electronic transport through a simple interacting device weakly coupled to two biased non-interacting leads. We employ Kohn-Sham Peierl's phases which are discontinuous functions of the density, a crucial property to describe Coulomb blockade. As shown by explicit time propagations, the discontinuity may prevent the biased system from ever reaching a steady state.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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