For the sake of precision, GW is not a DFT functional. It is a post-DFT perturbative treatment of electronic correlation.
HTH Giuseppe Quoting Fabrizio Ferrari <[email protected]>:
Hello, you can enforce the b3lyp functional from input just by adding 'input_dft=b3lyp' in &system in the input file. There are also some variants of b3lyp in libxc that can be found here: https://www.tddft.org/programs/libxc/functionals/ You can use them too (see the user_guide in Doc folder of QE v6.6 for the usage of libxc). Hope it helps, Fabrizio On Sun, Sep 27, 2020 at 5:02 PM Sai vishnu <[email protected]> wrote:Dear all, How can we get exchange correlation functions like Hybrid B3LYP or GW methods in Quantum espresso for improving the band gap of our material. _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
