uinta-feira, 28 de dezembro de 2023 10:32
Para: Quantum ESPRESSO users Forum
Assunto: Re: [QE-users] DFT-1/2 calculation using QE
Dear Gusthavo,
I am currently trying to calculate accurate band-structures of SrTiO3/ABO3
(mostly A=La, B=V) hetero-structures using QE, however DFT+U and DFT+DMFT need
t;
> > Feel free to contact us for further details.
> >
> > Best regards,
> >
> > Gusthavo Brizolla, PhD Candidate
> > Aeronautics Institute of Technology - ITA - Brazil
> >
> > ____________
> > De: users em nome de Abdul
> > Muh
details.
>
> Best regards,
>
> Gusthavo Brizolla, PhD Candidate
> Aeronautics Institute of Technology - ITA - Brazil
>
>
> De: users em nome de Abdul
> Muhaymin via users
> Enviado: terça-feira, 26 de dezembro de 2023 13:35
> Pa
ogy - ITA - Brazil
De: users em nome de Abdul Muhaymin
via users
Enviado: terça-feira, 26 de dezembro de 2023 13:35
Para: users@lists.quantum-espresso.org
Assunto: [QE-users] DFT-1/2 calculation using QE
Hello everyone,
I saw that DFT-1/2 method can improve ele
Hello everyone,
I saw that DFT-1/2 method can improve electronic properties (with some
caveat) without increasing computational cost with respect to ordinary
DFT. For VASP, there are programs available that can prepare the POTCAR
for DFT-1/2 calculation. My question is does QE also have some p
