Re: [Wien] Exc for Chalcogenides
Dear Prof. Tran, I mean I am using SCAN+rVV10. With this potential I have achieved an accurate band gap of ~ 1.32 eV for MoSe2 while with HSE06 I have obtained band gap ~ 1.5 eV. Any comments on this? with regards, On Sun, 30 Jul 2023 at 14:23, wrote: > In general, both SCAN and HSE06 are not supposed to describe properly > van der Waals interactions. You can probably find a certain number of > DFT papers on chalcogenides providing more detailed answers. > > > On 29.07.2023 10:31, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > We know XC_SCAN is a very useful potential for > > calculating total energy / electronic structure for chalcogenides. > > However, whether HSE06 would be equally useful? > > If yes, then how? as we know that HSE06 considers exact exchange but > > do not include the Vanderwall Interaction. > > > > Looking forward to your response. > > > > with regards, > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Exc for Chalcogenides
In general, both SCAN and HSE06 are not supposed to describe properly van der Waals interactions. You can probably find a certain number of DFT papers on chalcogenides providing more detailed answers. On 29.07.2023 10:31, shamik chakrabarti wrote: Dear Wien2k users, We know XC_SCAN is a very useful potential for calculating total energy / electronic structure for chalcogenides. However, whether HSE06 would be equally useful? If yes, then how? as we know that HSE06 considers exact exchange but do not include the Vanderwall Interaction. Looking forward to your response. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Exc for Chalcogenides
Dear Wien2k users, We know XC_SCAN is a very useful potential for calculating total energy / electronic structure for chalcogenides. However, whether HSE06 would be equally useful? If yes, then how? as we know that HSE06 considers exact exchange but do not include the Vanderwall Interaction. Looking forward to your response. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
