IVDW: Difference between revisions
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:<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> | ||
The | The correction term <math>E_{\mathrm{disp}}</math> can be computed using one of the available approximate methods listed below. | ||
*{{TAG|IVDW}}=0 no correction | *{{TAG|IVDW}}=0 no correction | ||
Revision as of 08:38, 19 July 2022
IVDW = 0 | 1 | 10 | 11 | 12 | 2 | 20 | 21 | 202 | 4
Default: IVDW = 0 (no correction)
Description: IVDW specifies a vdW correction.
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). A pragmatic way to work around this problem is to add a correction to the conventional Kohn-Sham DFT energy :
The correction term can be computed using one of the available approximate methods listed below.
- IVDW=0 no correction
- IVDW=1|10 DFT-D2 method of Grimme (available as of VASP.5.2.11)
- IVDW=11 zero damping DFT-D3 method of Grimme (available as of VASP.5.3.4)
- IVDW=12 DFT-D3 method with Becke-Jonson damping (available as of VASP.5.3.4)
- IVDW=13 DFT-D4 method (available as of VASP.6.2 as external package).
- IVDW=2|20 Tkatchenko-Scheffler method (available as of VASP.5.3.3)
- IVDW=21 Tkatchenko-Scheffler method with iterative Hirshfeld partitioning (available as of VASP.5.3.5)
- IVDW=202 Many-body dispersion energy method (MBD@rSC) (available as of VASP.5.4.1)
- 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 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.
N.B.: The parameter LVDW used in previous versions of VASP (5.2.11 and later) to activate 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
LVDW, DFT-D2, DFT-D3, Tkatchenko-Scheffler method, Tkatchenko-Scheffler method with iterative Hirshfeld partitioning, Many-body dispersion energy, dDsC dispersion correction
See also the alternative vdW-DF functionals: LUSE_VDW, Nonlocal vdW-DF functionals.