[QE-users] About VDW potential

[Giuseppe Mattioli]

If you want to "have an idea", then you should read the related literature...

    Variable:       vdw_corr

    Type:           CHARACTER
    Default:        'none'
    See:            london_s6, london_rcut, london_c6, london_rvdw,
                    dftd3_version, dftd3_threebody, ts_vdw_econv_thr,  
ts_vdw_isolated, xdm_a1, xdm_a2
    Description:
                    Type of Van der Waals correction. Allowed values:

                    'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d' :
                         Semiempirical Grimme's DFT-D2. Optional variables:
                         "london_s6", "london_rcut", "london_c6", "london_rvdw"
                         S. Grimme, J. Comp. Chem. 27, 1787 (2006),  
doi:10.1002/jcc.20495
                         V. Barone et al., J. Comp. Chem. 30, 934  
(2009), doi:10.1002/jcc.21112

                    'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3'  :
                         Semiempirical Grimme's DFT-D3. Optional variables:
                         "dftd3_version", "dftd3_threebody"
                         S. Grimme et al, J. Chem. Phys 132, 154104  
(2010), doi:10.1002/jcc.20495

                    'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' :
                         Tkatchenko-Scheffler dispersion corrections  
with first-principle derived
                         C6 coefficients.
                         Optional variables: "ts_vdw_econv_thr",  
"ts_vdw_isolated"
                         See A. Tkatchenko and M. Scheffler, PRL 102,  
073005 (2009).

                    'XDM', 'xdm' :
                         Exchange-hole dipole-moment model. Optional  
variables: "xdm_a1", "xdm_a2"
                         A. D. Becke et al., J. Chem. Phys. 127,  
154108 (2007), doi:10.1063/1.2795701
                         A. Otero de la Roza et al., J. Chem. Phys.  
136, 174109 (2012),
                         doi:10.1063/1.4705760


HTH
Giuseppe


Quoting "Hemant Verma (M19PH015)" <verma.12 at iitj.ac.in>:

> Dear QE users
>
> I am new at QE. Can you please give me an idea about DFT-D3 calculation?
> Thank you in advance.
>
> Regards
> Hemant
>
> On Mon, Feb 1, 2021 at 2:56 PM 柯莫 <rajupdl6 at g.ncu.edu.tw> wrote:
>
>> Hello Everyone, Good Afternoon,
>> I want to calculate  vdw potential seen by electrons in monolayer 1 tmdc
>> due to charge density on the 2nd layer and vice versa. For this
>> non-local-correlation contribution to the potential points on the grid on
>> the surface is needed.  I check in the Quantum espresso VDW-D3 directory
>> there and I see only the improvement in energy not potential due to vdw
>> interaction.  Could you help me to calculate the vdw  potential and related
>> subroutine.  Looking forward to your help. Thank you!
>>
>> --
>> Raj Kumar Paudel (Raj)
>> Graduate Student
>>
>> Research Center for Applied Sciences,
>> 516B Room, 5F, Interdisciplinary Research Building for Science and
>> Technology, Academia Sinica,
>> 128 Academia Road, Section 2, Nankang, Taipei 115, Taiwan, R.O.C.
>>
>> Cell: +886-966-440-750
>> Office: +886-2-2787-3196
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>