[QE-users] BSE on top of hybrid calculation

[Stefano Baroni]

You may also take a glance to the turbolanczos code that computes the optical properties using tddft, including hybrid functionals. Not sure if turboeels also works with hybrids. SB

--
Stefano Baroni, Trieste -- swift message written and sent on the go

Il giorno 5 ott 2021, alle ore 13:49, Daniele Varsano <daniele.varsano at gmail.com> ha scritto:

 Dear Ritupama,

I suggest you to join the Yambo forum and post there your question:
http://www.yambo-code.org/forum/

Best,

Daniele


On 5 Oct 2021, at 13:02, Rituparna Hazarika <rituparnahazarika277 at gmail.com<mailto:rituparnahazarika277 at gmail.com>> wrote:

Respected sir/madam,
          We have performed hybrid calculation in quantum espresso to resolve the problem of band gap underestimation in DFT.
          Can we use the BSE method available in YAMBO on top of hybrid scf calculation to obtain the optical properties of the considered system  without performing the GW part ( as the computational cost of GW calculation is very high)????

With regards
Rituparna Hazarika

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