All-electron full-potential implementation of real-time TDDFT in exciting

被引：12
|
作者：
Pela, Ronaldo Rodrigues [1 ,2 ,3 ]
Draxl, Claudia [1 ,2 ,3 ]
机构：
[1] Humboldt Univ, Phys Dept, Grossen Windkanal 2, D-12489 Berlin, Germany
[2] Humboldt Univ, IRIS Adlershof, Grossen Windkanal 2, D-12489 Berlin, Germany
[3] European Theoret Spect Facil ETSF, Liege, Belgium
来源：
ELECTRONIC STRUCTURE | 2021年 / 3卷 / 03期
关键词：
time-dependent density functional theory; pump-probe spectroscopy; third harmonic generation; dynamic behavior of excitations; DENSITY-FUNCTIONAL THEORY; SPACE;
D O I：
10.1088/2516-1075/ac0c26
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Linearized augmented planewaves combined with local-orbitals (LAPW + lo) are arguably the most precise basis set to represent Kohn-Sham states. When employed within real-time time-dependent density functional theory (RT-TDDFT), they promise ultimate precision achievable for exploring the evolution of electronic excitations. In this work, we present an implementation of RT-TDDFT in the full-potential LAPW + lo code exciting. We benchmark our results against those obtained by linear-response TDDFT with exciting and by RT-TDDFT calculations with the Octopus code, finding a satisfactory level of agreement. To illustrate possible applications of our implementation, we have chosen three examples: the dynamic behavior of excitations in MoS2 induced by a laser pulse, the third harmonic generation in silicon, and a pump-probe experiment in diamond. Besides, we provide further benchmark results.
引用
收藏
页数：19
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