IVDW: Difference between revisions

From VASP Wiki
VisualWikitext
No edit summary
No edit summary
Line 1: Line 1:
{{TAGDEF|IVDW|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13 {{!}} 14 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 263 {{!}} 3 {{!}} 4|0 (no correction)}}
{{TAGDEF|IVDW|1 {{!}} 11 {{!}} 12 {{!}} 2 {{!}} 21 {{!}} ...|0 (no correction)}}


Description: {{TAG|IVDW}} specifies a vdW (dispersion) correction.
Description: {{TAG|IVDW}} specifies a vdW dispersion term of the atom-pairwise or many-body type.
----
----
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>:


:<math> E_{\rm tot}^{\mathrm{KS-DFT-disp}} = E_{\rm tot}^{\mathrm{KS-DFT}} + E_{\mathrm{disp}}.</math>
== Available vdW atom-pairwise and many-body methods ==


<math>E_{\mathrm{disp}}</math> can be calculated using one of the available approximate methods listed below.
With all methods listed below, a dispersion correction is added to the total energy, but also to the atomic 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 phonon calculations based on density [[Phonons:_Theory#Density_functional_perturbation_theory|density functional perturbation theory]].


*{{TAG|IVDW}}=0 : no dispersion correction (default)
{| class="wikitable"
*{{TAG|IVDW}}=1|10 : {{TAG|DFT-D2}} method of Grimme{{cite|grimme:jcc:06}} (available as of VASP.5.2.11)
|-
*{{TAG|IVDW}}=11 : {{TAG|DFT-D3}} method of Grimme with zero-damping function{{cite|grimme:jcp:10}} (available as of VASP.5.3.4)
! style="text-align:center;" style=width:4em | IVDW= !! style="text-align:center;" style=width:12em | Type !! class="unsortable" | Description
*{{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)


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.
|-
{{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.}}
| style="text-align:center;"| 1 or 10 || style="text-align:center;" | pairwise || {{TAG|DFT-D2}} method of Grimme.{{cite|grimme:jcc:06}} Available as of VASP.5.2.11.


'''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}}).
|-
| style="text-align:center;"| 11 || style="text-align:center;" | pairwise || {{TAG|DFT-D3}} method of Grimme with zero-damping function.{{cite|grimme:jcp:10}} Available as of VASP.5.3.4.
 
|-
| style="text-align:center;"| 12 || style="text-align:center;" | pairwise || {{TAG|DFT-D3}} method with Becke-Johnson damping function.{{cite|grimme:jcc:11}} Available as of VASP.5.3.4.
 
|-
| style="text-align:center;"| 13 || style="text-align:center;" | pairwise || [[DFT-D4]] method.{{cite|caldeweyher:jcp:2019}} Available as of VASP.6.2 as [[Makefile.include#DFT-D4_.28optional.29|external package]].
 
|-
| style="text-align:center;"| 3 || style="text-align:center;" | pairwise || {{TAG|DFT-ulg}}{{cite|kim:jpcl:2012}} method. Available as of VASP.5.3.5.
 
|-
| style="text-align:center;"| 4 || style="text-align:center;" | pairwise || {{TAG|dDsC dispersion correction}}{{cite|steinmann:jcp:11}}{{cite|steinmann:jctc:11}} method. Available as of VASP.5.4.1.
 
|-
| style="text-align:center;"| 2 or 20 || style="text-align:center;" | pairwise || {{TAG|Tkatchenko-Scheffler method}}.{{cite|tkatchenko:prl:09}} Available as of VASP.5.3.3.
 
|-
| style="text-align:center;"| 21 || style="text-align:center;" | pairwise || {{TAG|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}}.{{cite|bucko:jctc:13}}{{cite|bucko:jcp:14}} Available as of VASP.5.3.5.
 
|-
| style="text-align:center;"| 202 || style="text-align:center;" | many-body || {{TAG|Many-body dispersion energy}} method (MBD@rSC).{{cite|tkatchenko:prl:12}}{{cite|ambrosetti:jcp:14}} Available as of VASP.5.4.1.
 
|-
| style="text-align:center;"| 263 || style="text-align:center;" | many-body || {{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.
 
|-
| style="text-align:center;"| 14 || style="text-align:center;" | pairwise and many-body || 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]].
 
|}
{{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.
*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 ==
== Related tags and articles ==

Revision as of 13:00, 24 February 2025

IVDW = 1 | 11 | 12 | 2 | 21 | ...
Default: IVDW = 0 (no correction) 

Description: IVDW specifies a vdW dispersion term of the atom-pairwise or many-body type.

Available vdW atom-pairwise and many-body methods

With all methods listed below, a dispersion correction is added to the total energy, but also to the atomic 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 phonon calculations based on density density functional perturbation theory.

IVDW= Type Description
1 or 10 pairwise DFT-D2 method of Grimme.[1] Available as of VASP.5.2.11.
11 pairwise DFT-D3 method of Grimme with zero-damping function.[2] Available as of VASP.5.3.4.
12 pairwise DFT-D3 method with Becke-Johnson damping function.[3] Available as of VASP.5.3.4.
13 pairwise DFT-D4 method.[4] Available as of VASP.6.2 as external package.
3 pairwise DFT-ulg[5] method. Available as of VASP.5.3.5.
4 pairwise dDsC dispersion correction[6][7] method. Available as of VASP.5.4.1.
2 or 20 pairwise Tkatchenko-Scheffler method.[8] Available as of VASP.5.3.3.
21 pairwise Tkatchenko-Scheffler method with iterative Hirshfeld partitioning.[9][10] Available as of VASP.5.3.5.
202 many-body Many-body dispersion energy method (MBD@rSC).[11][12] Available as of VASP.5.4.1.
263 many-body Many-body dispersion energy with fractionally ionic model for polarizability method (MBD@rSC/FI).[13][14] Available as of VASP.6.1.0.
14 pairwise and many-body One of the methods available in the Library libMBD of many-body dispersion methods.[15][16][17] Available as of VASP.6.4.3 as external package.
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.
  • 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. ↑ H. Kim, J.-M. Choi, and W. A. Goddard, III, J. Phys. Chem. Lett. 3, 360 (2012).
  6. ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Phys. 134, 044117 (2011).
  7. ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. 7, 3567 (2011).
  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. ↑ https://libmbd.github.io/
  16. ↑ https://github.com/libmbd/libmbd
  17. ↑ 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).
Retrieved from "https://www.vasp.at/wiki/index.php?title=IVDW&oldid=28626"