Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional,Advanced Theory and Simulations

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Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-11-09 , DOI: 10.1002/adts.202000220
Dahvyd Wing ₁ , Jeffrey B. Neaton _{2,

3,

4} , Leeor Kronik ₁

Affiliation

Predicting the band structure and optical absorption spectra of narrow band gap semiconductors is challenging for electronic structure methods. Here, it is shown shown that density functional theory can yield accurate band structures and time‐dependent density functional theory (TDDFT) can yield accurate optical absorption spectra for these systems. This is achieved by using a screened range‐separated hybrid (SRSH) functional with a single empirical parameter, fit to reproduce the experimental band gap. By comparing TDDFT results based on the SRSH approach with those obtained based on the Heyd–Scuseria–Ernzerhof functional it is shown that screened long‐range exact exchange improves the accuracy of the TDDFT spectra for these systems.

中文翻译：

窄带隙半导体的时变密度泛函理论，采用筛选的距离分离混合函数

对于电子结构方法而言，预测窄带隙半导体的能带结构和光吸收光谱具有挑战性。在此表明，密度泛函理论可以得出准确的能带结构，而时间依赖的密度泛函理论（TDDFT）可以得出这些系统的准确光学吸收光谱。这是通过使用具有单个经验参数的筛选范围分隔混合（SRSH）函数来实现的，适合复制实验带隙。通过将基于SRSH方法的TDDFT结果与基于Heyd-Scuseria-Ernzerhof函数获得的结果进行比较，表明筛选出的长期精确交换可提高这些系统的TDDFT光谱的准确性。

更新日期：2020-12-07

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