[Pw_forum] Hubbard Correction demo files

[Giuseppe Mattioli]

Dear Vijay Khanal
Many pages should be written to explain why the simplified linear-response DFT+U formulation is not quite suitable for strongly hybridized sp3 
materials like silicon or diamond...
If you only want to practice around with the U correction you can (carefully) make your way through this tutorial (download the "correlated materials" 
files)

http://www.fisica.uniud.it/~giannozz/QE-Tutorial/

Read also Himmetoglu, B.; Floris, A.; de Gironcoli, S.; Cococcioni, M. Hubbard-Corrected DFT Energy Functionals: The LDA+U Description of Correlated 
Systems. Int. J. Quantum Chem. 2014, 114, 14.

If you also want to try to understand why DFT+U is not suitable for Si, then you should start (for example) with these papers:
Leiria Campo Jr, V. and Cococcioni, M. Extended DFT + U + V method with on-site and inter-site electronic interactions. J. Phys.: Condens. Matter 22 
(2010) 055602
Cohen, A. J.; Mori-Sànchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory. Science 2008, 321, 792-794.
Luis A. Agapito, Stefano Curtarolo, and Marco Buongiorno Nardelli Reformulation of DFT+U as a Pseudohybrid Hubbard Density Functional
for Accelerated Materials Discovery. PHYSICAL REVIEW X 5, 011006 (2015)

HTH
Giuseppe

On Wednesday, April 27, 2016 11:30:06 PM Vijay Khanal wrote:
> Dear Everyone,
> 
> I am new to Quantum Espresso. I am trying to see how hybrid functionals
> better estimate the bandgap of a semiconductor like Silicon. I was
> wondering, therefore, if somebody could provide me with demo input/output
> files that involve Hubbard's Correction.
> 
> Any response would be highly appreciated.
> 
> 
> Thank you.
> 
> Respectfully,
> Vijay Khanal
> *Vijay Khanal*
> Department of Physics
> University of Nevada, Reno
> Phone:(1-*775-440-7036)*

********************************************************
- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM), Italy    
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
   ResearcherID: F-6308-2012