IVDW: Difference between revisions

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{{TAGDEF|ANTIRES|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 4|0}}
{{TAGDEF|IVDW|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13 {{!}} 14 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 263 {{!}} 3 {{!}} 4|0 (no correction)}}


Description: This tag controls whether vdW corrections are calculated or not. If they are calculated {{TAG|IVDW}} controls how they are calculated.  
Description: {{TAG|IVDW}} specifies a vdW (dispersion) correction.
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For fundamental reasons, the semilocal and hybrid exchange-correlation functionals are unable to describe properly vdW interactions resulting from dynamical correlations between fluctuating charge distributions (called London dispersion forces). An approximate way to work around this problem and to get more reliable results for vdW systems is to add a dispersion correction term, <math>E_{\mathrm{disp}}</math>, to the conventional KS-DFT energy <math>E_{\rm tot}^{\mathrm{KS-DFT}}</math>:
Popular local and semilocal density functionals are unable to describe correctly
van der Waals interactions resulting from dynamical correlations between fluctuating charge
distributions. A pragmatic method to work around this problem is to add a correction to the conventional
Kohn-Sham DFT energy <math>E_{KS-DFT}</math>:
<math> E_{DFT-disp} = E_{KS-DFT} + E_{\rm disp}.</math>
The  correction term <math>E_{\mathrm{disp}}</math> is computed using some of the available approximate methods.
The choice of vdW method is controlled via the following tags:


*{{TAG|IVDW}}=0 no correction
:<math> E_{\rm tot}^{\mathrm{KS-DFT-disp}} = E_{\rm tot}^{\mathrm{KS-DFT}} + E_{\mathrm{disp}}.</math>
*{{TAG|IVDW}}=1{{|}}10 DFT-D2 method of Grimme (available as of VASP.5.2.11)
*{{TAG|IVDW}}=11 zero damping DFT-D3 method of Grimme (available as of VASP.5.3.4)
*{{TAG|IVDW}}=12 DFT-D3 method with Becke-Jonson damping (available as of VASP.5.3.4)
*{{TAG|IVDW}}=2{{|}}20 Tkatchenko-Scheffler method (available as of VASP.5.3.3)
*{{TAG|IVDW}}=21 Tkatchenko-Scheffler method with iterative Hirshfeld partitioning (available as of VASP.5.3.5)
*{{TAG|IVDW}}=202 Many-body dispersion energy method (MBD@rSC) (available as of VASP.5.4.1)
*{{TAG|IVDW}}=4 dDsC dispersion correction method (available as of VASP.5.4.1)


All methods listed above add vdW correction to  potential energy, interatomic forces, as well as stress tensor and
<math>E_{\mathrm{disp}}</math> can be calculated using one of the available approximate methods listed below.
hence simulations such as atomic and lattice relaxations, molecular dynamics, and vibrational
analysis (via finite differences) can be performed. Note, however, that these correction schemes
are currently not available for calculations based on density functional perturbation theory.
\vspace{5mm}


IMPORTANT NOTE: The parameter {{TAG|LVDW}} used in previous versions of VASP
*{{TAG|IVDW}}=0 : no dispersion correction (default)
(5.2.11 and later) to activate DFT-D2 method is now obsolete. If {{TAG|LVDW}}=''.TRUE.'' is defined,
*{{TAG|IVDW}}=1|10 : {{TAG|DFT-D2}} method of Grimme{{cite|grimme:jcc:06}} (available as of VASP.5.2.11)
{{TAG|IVDW}} is automatically set to 1 (unless {{TAG|IVDW}} is specified in {{TAG|INCAR}}).
*{{TAG|IVDW}}=11 : {{TAG|DFT-D3}} method of Grimme with zero-damping function{{cite|grimme:jcp:10}} (available as of VASP.5.3.4)
*{{TAG|IVDW}}=12 : {{TAG|DFT-D3}} method with Becke-Johnson damping function{{cite|grimme:jcc:11}} (available as of VASP.5.3.4)
*{{TAG|IVDW}}=13 : [[DFT-D4]] method{{cite|caldeweyher:jcp:2019}} (available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29|external package]])
*{{TAG|IVDW}}=14 : One of the methods available in the [[LIBMBD_METHOD|Library libMBD of many-body dispersion methods]]{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}} (available as of VASP.6.4.3 as [[Makefile.include#libMBD_.28optional.29|external package]])
*{{TAG|IVDW}}=2|20 : {{TAG|Tkatchenko-Scheffler method}}{{cite|tkatchenko:prl:09}} (available as of VASP.5.3.3)
*{{TAG|IVDW}}=21 : {{TAG|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}{{cite|bucko:jctc:13}}{{cite|bucko:jcp:14}} (available as of VASP.5.3.5)
*{{TAG|IVDW}}=202 : {{TAG|Many-body dispersion energy}} method (MBD@rSC){{cite|tkatchenko:prl:12}}{{cite|ambrosetti:jcp:14}} (available as of VASP.5.4.1)
*{{TAG|IVDW}}=263 : {{TAG|Many-body dispersion energy with fractionally ionic model for polarizability}} method (MBD@rSC/FI){{cite|gould:jctc:2016_a}}{{cite|gould:jctc:2016_b}} (available as of VASP.6.1.0)
*{{TAG|IVDW}}=3 : {{TAG|DFT-ulg}}{{cite|kim:jpcl:2012}} method (available as of VASP.5.3.5)
*{{TAG|IVDW}}=4 : {{TAG|dDsC dispersion correction}}{{cite|steinmann:jcp:11}}{{cite|steinmann:jctc:11}} method (available as of VASP.5.4.1)


== Related Tags and Sections ==
With all methods listed above, a dispersion correction is added to the total energy, potential, interatomic forces and stress tensor, such that lattice relaxations, molecular dynamics, and vibrational analysis (via finite differences) can be performed. Note, however, that these correction schemes are currently not available for calculations based on density functional perturbation theory.
{{TAG|LVDW}},
{{NB|mind|The [[LIBMBD_METHOD|libMBD]] implementations ({{TAG|IVDW}}{{=}}14) of the Tkatchenko-Scheffler methods and their MBD extensions are much faster (analytical calculation of the forces) than the VASP implementations (numerical calculation of the forces). Therefore, it is strongly recommended to use the [[LIBMBD_METHOD|libMBD]] implementation if available.}}
{{TAG|DFT-D2}},
 
{{TAG|DFT-D3}},
'''N.B.''': The parameter {{TAG|LVDW}} used in previous versions of VASP (5.2.11 and later) to activate the {{TAG|DFT-D2}} method is now obsolete. If {{TAG|LVDW}}=''.TRUE.'' is defined, {{TAG|IVDW}} is automatically set to 1 (unless {{TAG|IVDW}} is specified in {{FILE|INCAR}}).
 
== Related tags and articles ==
{{TAG|DFT-D2}}, {{TAG|DFT-D3}}, [[DFT-D4]],
{{TAG|Tkatchenko-Scheffler method}},
{{TAG|Tkatchenko-Scheffler method}},
{{TAG|Self-consistent screening in Tkatchenko-Scheffler method}},
{{TAG|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},
{{TAG|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}},
{{TAG|Many-body dispersion energy method}},
{{TAG|Many-body dispersion energy}},
{{TAG|Many-body dispersion energy with fractionally ionic model for polarizability}},
{{TAG|DFT-ulg}},
{{TAG|dDsC dispersion correction}},
{{TAG|dDsC dispersion correction}},
{{TAG|LIBMBD_METHOD}}
See also the alternative vdW-DF functionals: {{TAG|LUSE_VDW}}, {{TAG|Nonlocal vdW-DF functionals}}.
{{sc|IVDW|Examples|Examples that use this tag}}
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[[The_VASP_Manual|Contents]]


[[Category:INCAR]]
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category: van der Waals functionals]]

Latest revision as of 14:08, 30 September 2024

IVDW = 0 | 1 | 10 | 11 | 12 | 13 | 14 | 2 | 20 | 21 | 202 | 263 | 3 | 4
Default: IVDW = 0 (no correction) 

Description: IVDW specifies a vdW (dispersion) correction.

For fundamental reasons, the semilocal and hybrid exchange-correlation functionals are unable to describe properly vdW interactions resulting from dynamical correlations between fluctuating charge distributions (called London dispersion forces). An approximate way to work around this problem and to get more reliable results for vdW systems is to add a dispersion correction term, , to the conventional KS-DFT energy :

can be calculated using one of the available approximate methods listed below.

With all methods listed above, a dispersion correction is added to the total energy, potential, interatomic forces and stress tensor, such that lattice relaxations, molecular dynamics, and vibrational analysis (via finite differences) can be performed. Note, however, that these correction schemes are currently not available for calculations based on density functional perturbation theory.

Mind: The libMBD implementations (IVDW=14) of the Tkatchenko-Scheffler methods and their MBD extensions are much faster (analytical calculation of the forces) than the VASP implementations (numerical calculation of the forces). Therefore, it is strongly recommended to use the libMBD implementation if available.

N.B.: The parameter LVDW used in previous versions of VASP (5.2.11 and later) to activate the DFT-D2 method is now obsolete. If LVDW=.TRUE. is defined, IVDW is automatically set to 1 (unless IVDW is specified in INCAR).

Related tags and articles

DFT-D2, DFT-D3, DFT-D4, Tkatchenko-Scheffler method, Self-consistent screening in Tkatchenko-Scheffler method, Tkatchenko-Scheffler method with iterative Hirshfeld partitioning, Many-body dispersion energy, Many-body dispersion energy with fractionally ionic model for polarizability, DFT-ulg, dDsC dispersion correction, LIBMBD_METHOD

See also the alternative vdW-DF functionals: LUSE_VDW, Nonlocal vdW-DF functionals.

Examples that use this tag

  1. ↑ S. Grimme, J. Comput. Chem. 27, 1787 (2006).
  2. ↑ S. Grimme, J. Antony, S. Ehrlich, and S. Krieg, J. Chem. Phys. 132, 154104 (2010).
  3. ↑ S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32, 1456 (2011).
  4. ↑ E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme, J. Chem. Phys. 150, 154122 (2019).
  5. ↑ https://libmbd.github.io/
  6. ↑ https://github.com/libmbd/libmbd
  7. ↑ J. Hermann, M. Stöhr, S. Góger, S. Chaudhuri, B. Aradi, R. J. Maurer, and A. Tkatchenko, libMBD: A general-purpose package for scalable quantum many-body dispersion calculations, J. Chem. Phys. 159, 174802 (2023).
  8. ↑ A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
  9. ↑ T. Bučko, S. Lebègue, J. Hafner, and J. G. Ángyán, J. Chem. Theory Comput. 9, 4293 (2013)
  10. ↑ T. Bučko, S. Lebègue, J. G. Ángyán, and J. Hafner, J. Chem. Phys. 141, 034114 (2014).
  11. ↑ A. Tkatchenko, R. A. DiStasio, Jr., R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012).
  12. ↑ A. Ambrosetti, A. M. Reilly, and R. A. DiStasio Jr., J. Chem. Phys. 140, 018A508 (2014).
  13. ↑ T. Gould and T. Bučko, C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table, J. Chem. Theory Comput. 12, 3603 (2016).
  14. ↑ T. Gould, S. Lebègue, J. G. Ángyán, and T. Bučko, A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations, J. Chem. Theory Comput. 12, 5920 (2016).
  15. ↑ H. Kim, J.-M. Choi, and W. A. Goddard, III, J. Phys. Chem. Lett. 3, 360 (2012).
  16. ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Phys. 134, 044117 (2011).
  17. ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. 7, 3567 (2011).
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