Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids

被引:2
|
作者
Maji, Rita [1 ]
Degoli, Elena [2 ,3 ]
Calatayud, Monica [4 ,5 ]
Veniard, Valerie [6 ,7 ]
Luppi, Eleonora [4 ,5 ]
机构
[1] Padigl Morselli, I-42122 Reggio Emilia, Italy
[2] Ist Nanosci Consiglio Nazl Ric CNR NANO, Ctr S3, Via Campi 213-A, I-41125 Modena, Italy
[3] Ctr Interdipartimentale Ric & Serv, Settore Prod, Stoccaggio & Utilizzo Idrogeno H2 MORE, Via Univ 4, I-41121 Modena, Italy
[4] Sorbonne Univ, Lab Chim Theor, F-75005 Paris, France
[5] CNRS, F-75005 Paris, France
[6] Inst Polytech Paris, Ecole Polytech, Lab Solides Irradies CNRS, CEA,DRF,IRAMIS, F-91128 Palaiseau, France
[7] European Theoret Spect Facil ETSF, Palaiseau, France
关键词
CRITICAL-POINTS; DENSITY; TRANSITION; BAND;
D O I
10.1103/PhysRevB.106.235158
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
At the moment, the most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is becoming the alternative approach to GW-BSE to describe excitons in solids. Nowadays, the most efficient strategy to describe optical spectra of solids in TDDFT is to use long-range corrected exchange-correlation kernels on top of GW or scissor-corrected energies. In recent years, a different strategy based on range-separated hybrid functionals started to be developed in the framework of time-dependent generalized Kohn-Sham density functional theory. Here we compare the performance of long-range corrected kernels with range-separated hybrid functionals for the description of excitons in solids. This comparison has the purpose to weight the pros and cons of using range-separated hybrid functionals, giving new perspectives for theoretical developments of these functionals. We illustrate the comparison for the case of Si and LiF, representative of solid-state excitons.
引用
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页数:10
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