[Pw_forum] London Dispersion force: DFT-D2

Tue May 3 11:11:30 CEST 2016

Dear Martin
There is a brand-new implementation of vdwdf by Thonhauser and his group (Thonhauser, T.; Zuluaga, S.; Arter, C. A.; Berland, K.; Schröder, E.; 
Hyldgaard, P. Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks. Phys. Rev. Lett. 2015, 115, 136402) which handles well open-
shell systems. It has been added to v 5.2.1 or v 5.3.0. Time ago I did some "handmade correction" to DFT-D2 to investigate the absorption of zinc 
phthalocianine on ZnO by using some force-field derived (AMBER or CHARMM, I do not remember well) C6 coefficients. I ended in using vdwdf, though...
HTH
Giuseppe

On Tuesday, May 03, 2016 10:56:54 AM Martin Andersson wrote:
> Hi Elliot,
> 
> Indeed, standard DFT-D2 does overestimate adsorption on metals, but a modified DFT-D2 version that I published doesnâ€™t ;)
> 
> http://www.hindawi.com/journals/jtc/2013/327839/ <http://www.hindawi.com/journals/jtc/2013/327839/>
> 
> I havenâ€™t tried adsorption onto Ni surfaces specifically, but bulk Ni properties came out fine and adsorption on quite a few other metals (including
> Pt, Au, etc) gives quite reasonable results. In fact, it would be quite interesting for me to see if adsorption on Ni behaves as well as other
> surfaces, so by all means, try it out.
> 
> I donâ€™t use the vdw functionals in my research and have only read up on their progress briefly, but as far as I understood, they were not able to
> handle spin polarised systems initially, like Ni. Can anyone enlighten me on the status of vdw functionals for spin polarised calculations?
> 
> Cheers,
> â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”
> Martin P. Andersson
> Associate Professor
> Nano-Science Center, Department of Chemistry
> University of Copenhagen, Denmark
> 
> Tel: +45 3532 0280
> Mobile: +46 733 893091
> E-mail: ma at nano.ku.dk
> â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”â€”
> 
> > On 03 May 2016, at 10:26, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote:
> > 
> > 
> > Dear Elliot
> > 
> > I do not know if I understand well your questions, but I try to answer:
> >> Could someone please assist me as to how to account for London
> >> dispersion forces with QE or essentially how to do a DFT-D2 calculation
> >> with the the aim of accounting for the energy contribution of dispersion
> >> forces.
> > 
> > Use vdw_corr='grimme-d2'
> > You will find in the output the dispersion force contribution to the total energy:
> > 
> > !    total energy              =   -2369.89004091 Ry
> > 
> >     Harris-Foulkes estimate   =   -2369.89004090 Ry
> >     estimated scf accuracy    <       0.00000001 Ry
> >     
> >     The total energy is the sum of the following terms:
> >     
> >     one-electron contribution =  -22567.16723495 Ry
> >     hartree contribution      =   11423.49753189 Ry
> >     xc contribution           =    -757.02966668 Ry
> >     ewald contribution        =    9530.66102736 Ry
> >     Dispersion Correction     =      -0.98373910 Ry
> >     Hubbard energy            =       1.13399751 Ry
> >     smearing contrib. (-TS)   =      -0.00195694 Ry
> >> 
> >> I'm trying to account for  the energy contribution of London dispersion
> >> forces on the total energy of a hydrazine-nickel system.
> > 
> > Remember that DFT-D2 badly overestimate the interaction of molecules with metal surfaces, see Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A
> > consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys.
> > 2010, 132, 154104. In cases such as N2H2 on Ni I would rather use vdwdf or vdwdf-c09 (see usage and related papers in QE documentation).
> > 
> >> ------------------------------
> >> &CONTROL
> >> tefield = .TRUE.,
> >> 
> >>       dipfield = .TRUE.,
> >>       disk_io = 'low',
> >> 
> >> &SYSTEM
> >> 
> >>       edir=3,
> >>       emaxpos=0.65,
> >>       eopreg=0.06,
> >>       eamp=0,
> >> 
> >> ------------------------------
> > 
> > This is a well tested but old and complex machine to correct the interaction of a dipole with its periodic replicas along z. I do not know if it
> > is
> > possible to estimate its impact on dispersion forces in a different way than by using/not using the dipole correction and check the difference
> > between the above "Dispersion Correction" contribution to the total energy. However, I've satisfactorily used for a system similar to yours
> > (thiol SAM on Au surface) this new setup (again, read the documentation and related papers), which decouple in a simpler way the dipole along z.
> > 
> > &system
> > 
> >    input_dft='vdw-df-c09'
> >    assume_isolated = 'esm',
> >    esm_bc='bc1',
> > 
> > /
> > 
> > HTH
> > Giuseppe
> > 
> > On Tuesday, May 03, 2016 12:41:49 AM Elliot Menkah wrote:
> >> Hi all,
> >> I'm trying to account for  the energy contribution of London dispersion
> >> forces on the total energy of a hydrazine-nickel system.
> >> 
> >> Could someone please assist me as to how to account for London
> >> dispersion forces with QE or essentially how to do a DFT-D2 calculation
> >> with the the aim of accounting for the energy contribution of dispersion
> >> forces.
> >> 
> >> When I correct the net-surface dipole on a system by using the variables
> >> and values below, does it affect the energy from dispersion forces, if
> >> so, how?
> >> How does correcting the net-surface dipole relate to accounting for
> >> dispersion forces?
> >> 
> >> ------------------------------
> >> &CONTROL
> >> tefield = .TRUE.,
> >> 
> >>       dipfield = .TRUE.,
> >>       disk_io = 'low',
> >> 
> >> &SYSTEM
> >> 
> >>       edir=3,
> >>       emaxpos=0.65,
> >>       eopreg=0.06,
> >>       eamp=0,
> >> 
> >> ------------------------------
> >> 
> >> 
> >> I'm basically trying to account for London dispersion forces on a
> >> hydrazine-nickel system.
> >> Any info to help my computation would be gladly appreciated.
> >> Thank you
> >> 
> >> Kind Regards,
> >> Elliot
> > 
> > ********************************************************
> > - Article premier - Les hommes naissent et demeurent
> > libres et Ã©gaux en droits. Les distinctions sociales
> > ne peuvent Ãªtre fondÃ©es que sur l'utilitÃ© commune
> > - Article 2 - Le but de toute association politique
> > est la conservation des droits naturels et
> > imprescriptibles de l'homme. Ces droits sont la libertÃ©,
> > la propriÃ©tÃ©, la sÃ»retÃ© et la rÃ©sistance Ã  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 <mailto:giuseppe.mattioli at ism.cnr.it>>
> >   http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ <http://www.ism.cnr.it/en/staff/giuseppe-mattioli/>
> >   ResearcherID: F-6308-2012
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum <http://pwscf.org/mailman/listinfo/pw_forum>

********************************************************
- 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