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厦门大学, 物理与机电工程学院, 物理系, 福建, 厦门, 361005
收稿日期:2004-08-25,
修回日期:2004-12-29,
纸质出版日期:2005-05-20
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黄美纯. 激发态过程的多体理论方法[J]. 发光学报, 2005,26(3): 273-284
HUANG Mei-chun. Many-body Theory for Excited-states Process[J]. Chinese Journal of Luminescence, 2005,26(3): 273-284
描述多电子体系的绝大部分参量可实验测量
如吸收光谱、发光光谱和激子效应等
都涉及电子激发态的正确描述。密度泛函理论(DFT)框架内的局域密度近似(LDA)作为第一性原理基态理论
即基于Kohn-Sham方程的解
是研究多粒子体系基态性质非常有力的工具。然而
体系激发态的第一性原理理论及其计算要比基态的理论计算复杂得多。关键问题在于描写基态和激发态时
粒子间的交换关联相互作用并不相同
而对于非均匀相互作用多粒子体系的交换关联能至今仍不清楚。不过
近年来关于激发态问题的研究
先后发展了许多描述电子激发态的理论
最重要的是基于准粒子概念和Green函数方程的多体微扰理论和含时间密度泛函理论(TDDFT)以及与此相关的描述电子-空穴相互作用的Bethe-Salpeter方程在凝聚态物理问题中的应用。其中最关键的物理量是粒子的自能算符Σ
它描述Hartree近似之外的交换和关联效应。虽然这些理论不可避免地也要引入某些近似
如对于Σ的一个好的近似就是Hedin的GW近似方法。对许多实际凝聚态体系的计算机模拟结果表明
GW近似是描述激发态问题相当成功的理论方法。将Hartree-Fock(HF)理论与LDA相结合
但采用非局域屏蔽交换代替HF方法中的局域非屏蔽交换相互作用
建立广义的KS方程(GKS)
得到所谓屏蔽交换局域密度近似(sX-LDA)方法。我们在平面波自洽场方法PWscf程序包的基础上
发展了PW scf-sX-LDA方法
也是处理激发态问题及材料设计的有效方法。将评述激发态过程多体理论各种方法的发展和意义
讨论这些多体理论方法之间的联系和差异
并在此基础上介绍它们在解决半导体带带跃迁(或带隙偏小问题)、半导体及其微结构中的激子效应等重要领域的应用和成果。
The most of the experimental measurable quantities in many-body electron system
such as the optical absorption
luminescent spectra and exciton effect
are related to the excitation states description. The density functional theory with local density approximation (DFT-LDA) as a ground state theory
i.e.
the solutions based on the Kohn-Sham equation is a powerful tool for studying the ground state properties in many-particle systems. However
the first principles computation of excited states is more complexity than ground-state calculations. A key problem is that the exchange-correlation interaction in excited states is differ from the ground-states. In recent years
nevertheless
several electronic-excitation theories have been developed. The most important theoretical and computational method include the many-body perturbation theory which is based on the quasi-particle concept and the Green function equation
the time-dependent DFT and the Bethe-Salpeter equation for describing the electron-hole interaction. Among them the central ingredient is an electron’s self-energy operator Σ that describes the exchange correlation effect beyond Hartree approximation. The implementations of the above theories are unavoidable to introduce some of approximations. A good approximation for Σ is the GW approach by Hedin. It is shown from computation simulations for many real condensed matter systems that the GW approach is a successful method for electronic-excitation problems. Another effective method for excited-states is so-called screen-exchange local-density approximation (sX-LDA). It is a combination of LDA and Hartree-Fock (HF)theory
in which the intrinsic local screen-exchange interaction has been replaced by a non-local one and a generalized Kohn-Sham equation (GKS) is given. Based on a PWscf package
the sX-LDA-PWscf method has been tested and indicates that an available approach for treating band-gap problem in semiconductors. In this paper
the many-body theories for the excitation process
its development and signification are reviewed. The relation and differences consist in different theoretical methods are discussed. On the based of above discussions
the applications of many-body theory to the band-band transition (band-gap underestimation problem) and exciton effect in semiconductors are presented.
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