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.

Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids / Maji, Rita; Degoli, Elena; Calatayud, Monica; V??niard, Val??rie; Luppi, Eleonora. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 106:23(2022), pp. 235158-1-235158-10. [10.1103/physrevb.106.235158]

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

Rita Maji;Elena Degoli;Eleonora Luppi
2022-01-01

Abstract

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.
29-dic-2022
106
23
235158-1
235158-10
Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids / Maji, Rita; Degoli, Elena; Calatayud, Monica; V??niard, Val??rie; Luppi, Eleonora. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 106:23(2022), pp. 235158-1-235158-10. [10.1103/physrevb.106.235158]
Maji, Rita; Degoli, Elena; Calatayud, Monica; V??niard, Val??rie; Luppi, Eleonora
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1295145
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