IVDW: Difference between revisions
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{{TAGDEF|IVDW|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 4|0 (no correction)}} | {{TAGDEF|IVDW|0 {{!}} 1 {{!}} 10 {{!}} 11 {{!}} 12 {{!}} 13 {{!}} 14 {{!}} 2 {{!}} 20 {{!}} 21 {{!}} 202 {{!}} 263 {{!}} 3 {{!}} 4|0 (no correction)}} | ||
Description: {{TAG|IVDW}} specifies a vdW (dispersion) correction. | Description: {{TAG|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). | 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> | :<math> E_{\rm tot}^{\mathrm{KS-DFT-disp}} = E_{\rm tot}^{\mathrm{KS-DFT}} + E_{\mathrm{disp}}.</math> | ||
| Line 9: | Line 9: | ||
<math>E_{\mathrm{disp}}</math> can be calculated using one of the available approximate methods listed below. | <math>E_{\mathrm{disp}}</math> can be calculated using one of the available approximate methods listed below. | ||
*{{TAG|IVDW}}=0 : no correction | *{{TAG|IVDW}}=0 : no dispersion correction (default) | ||
*{{TAG|IVDW}}=1|10 : {{TAG|DFT-D2}} method of Grimme (available as of VASP.5.2.11) | *{{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|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- | *{{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 (available as of VASP.6.2 as [[ | *{{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}}=2|20 : {{TAG|Tkatchenko-Scheffler method}} (available as of VASP.5.3.3) | *{{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}}=21 : {{TAG|Tkatchenko-Scheffler method with iterative Hirshfeld partitioning}} (available as of VASP.5.3.5) | *{{TAG|IVDW}}=2|20 : {{TAG|Tkatchenko-Scheffler method}}{{cite|tkatchenko:prl:09}} (available as of VASP.5.3.3) | ||
*{{TAG|IVDW}}=202 : {{TAG|Many-body dispersion energy}} method (MBD@rSC) (available as of VASP.5.4.1) | *{{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}}=4 : {{TAG|dDsC dispersion correction}} method (available as of VASP.5.4.1) | *{{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 | 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.}} | |||
'''N.B.''': The parameter {{TAG|LVDW}} used in previous versions of VASP | '''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}}). | ||
(5.2.11 and later) to activate {{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 == | ||
{{TAG| | {{TAG|DFT-D2}}, {{TAG|DFT-D3}}, [[DFT-D4]], | ||
{{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}}, | {{TAG|Many-body dispersion energy}}, | ||
{{TAG|dDsC dispersion correction}} | {{TAG|Many-body dispersion energy with fractionally ionic model for polarizability}}, | ||
{{TAG|DFT-ulg}}, | |||
{{TAG|dDsC dispersion correction}}, | |||
{{TAG|LIBMBD_METHOD}} | |||
See also the alternative vdW-DF functionals: {{TAG|LUSE_VDW}}, {{TAG|Nonlocal vdW-DF functionals}}. | See also the alternative vdW-DF functionals: {{TAG|LUSE_VDW}}, {{TAG|Nonlocal vdW-DF 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.
- IVDW=0 : no dispersion correction (default)
- IVDW=1|10 : DFT-D2 method of Grimme[1] (available as of VASP.5.2.11)
- IVDW=11 : DFT-D3 method of Grimme with zero-damping function[2] (available as of VASP.5.3.4)
- IVDW=12 : DFT-D3 method with Becke-Johnson damping function[3] (available as of VASP.5.3.4)
- IVDW=13 : DFT-D4 method[4] (available as of VASP.6.2 as external package)
- IVDW=14 : One of the methods available in the Library libMBD of many-body dispersion methods[5][6][7] (available as of VASP.6.4.3 as external package)
- IVDW=2|20 : Tkatchenko-Scheffler method[8] (available as of VASP.5.3.3)
- IVDW=21 : Tkatchenko-Scheffler method with iterative Hirshfeld partitioning[9][10] (available as of VASP.5.3.5)
- IVDW=202 : Many-body dispersion energy method (MBD@rSC)[11][12] (available as of VASP.5.4.1)
- IVDW=263 : Many-body dispersion energy with fractionally ionic model for polarizability method (MBD@rSC/FI)[13][14] (available as of VASP.6.1.0)
- IVDW=3 : DFT-ulg[15] method (available as of VASP.5.3.5)
- IVDW=4 : dDsC dispersion correction[16][17] 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.
| 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.
- ↑ S. Grimme, J. Comput. Chem. 27, 1787 (2006).
- ↑ S. Grimme, J. Antony, S. Ehrlich, and S. Krieg, J. Chem. Phys. 132, 154104 (2010).
- ↑ S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32, 1456 (2011).
- ↑ E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme, J. Chem. Phys. 150, 154122 (2019).
- ↑ https://libmbd.github.io/
- ↑ https://github.com/libmbd/libmbd
- ↑ 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).
- ↑ A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
- ↑ T. Bučko, S. Lebègue, J. Hafner, and J. G. Ángyán, J. Chem. Theory Comput. 9, 4293 (2013)
- ↑ T. Bučko, S. Lebègue, J. G. Ángyán, and J. Hafner, J. Chem. Phys. 141, 034114 (2014).
- ↑ A. Tkatchenko, R. A. DiStasio, Jr., R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012).
- ↑ A. Ambrosetti, A. M. Reilly, and R. A. DiStasio Jr., J. Chem. Phys. 140, 018A508 (2014).
- ↑ 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).
- ↑ 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).
- ↑ H. Kim, J.-M. Choi, and W. A. Goddard, III, J. Phys. Chem. Lett. 3, 360 (2012).
- ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Phys. 134, 044117 (2011).
- ↑ S. N. Steinmann and C. Corminboeuf, J. Chem. Theory Comput. 7, 3567 (2011).