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非平衡态下强关联材料的探索:第一性原理方法的基本概念及可能的未来趋势

Probing strongly correlated materials in non-equilibrium: basic concepts and possible future trends in first principle approaches.

作者信息

Hopjan M, Verdozzi C

机构信息

Division of Mathematical Physics, Lund University, 118, 22100, Lund, Sweden,

出版信息

Top Curr Chem. 2014;347:347-84. doi: 10.1007/128_2014_528.

Abstract

Time-resolved spectroscopy has an emerging role among modern material-characterization techniques. Two powerful theoretical formalisms for systems out of equilibrium (and thus for time-resolved spectroscopy) are Non-Equilibrium Green's Functions (NEGF) and Time-Dependent Density Functional Theory (TDDFT). In this chapter, we offer a perspective (with more emphasis on the NEGF) on their current capability to deal with the case of strongly correlated materials. To this end, the NEGF technique is briefly presented, and its use in time-resolved spectroscopy highlighted. We then show how a linear response description is recovered from NEGF real-time dynamics. This is followed by a review of a recent ab initio NEGF treatment and by a short introduction to TDDFT. With these background notions, we turn to the problem of describing strong correlation effects by NEGF and TDDFT. This is done in terms of model Hamiltonians: using simple lattice systems as benchmarks, we illustrate to what extent NEGF and TDDFT can presently describe complex materials out of equilibrium and with strong electronic correlations. Finally, an outlook is given on future trends in NEGF and TDDFT research of interest to time-resolved spectroscopy.

摘要

时间分辨光谱在现代材料表征技术中正发挥着越来越重要的作用。用于非平衡系统(从而用于时间分辨光谱)的两种强大理论形式是非平衡格林函数(NEGF)和含时密度泛函理论(TDDFT)。在本章中,我们将对它们目前处理强关联材料情况的能力提供一个视角(更侧重于NEGF)。为此,简要介绍了NEGF技术,并突出了其在时间分辨光谱中的应用。然后我们展示了如何从NEGF实时动力学中恢复线性响应描述。接下来是对最近的从头算NEGF处理的综述以及对TDDFT的简短介绍。有了这些背景概念,我们转向用NEGF和TDDFT描述强关联效应的问题。这是通过模型哈密顿量来完成的:以简单晶格系统为基准,我们说明了NEGF和TDDFT目前在多大程度上能够描述非平衡且具有强电子关联的复杂材料。最后,展望了NEGF和TDDFT研究中与时间分辨光谱相关的未来趋势。

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