DFT-D2

In the DFT-D2 method of Grimme, the correction term takes the form:

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \sum_{\mathbf{L}} {}^{\prime} \frac{C_{6ij}}{r_{ij,L}^{6}} f_{d,6}({r}_{ij,\mathbf{L}}) }

where the first two summations are over all Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): N_{{at}} atoms in the unit cell and the third summation is over all translations of the unit cell Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle {\mathbf{L}}=(l_1,l_2,l_3)} where the prime indicates that Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): i\not =j for Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle {\mathbf{L}}=0} . Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): C_{{6ij}} denotes the dispersion coefficient for the atom pair Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): ij , Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle {r}_{ij,\mathbf{L}}} is the distance between atom Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): i located in the reference cell Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \mathbf{L}=0} and atom Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): j in the cell Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): L and the term Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): f(r_{{ij}}) is a damping function whose role is to scale the force field such as to minimize the contributions from interactions within typical bonding distances. In practice, the terms in the equation for Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): E_{{{\mathrm {disp}}}} corresponding to interactions over distances longer than a certain suitably chosen cutoff radius (VDW_RADIUS, see below) contribute only negligibly to Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): E_{{{\mathrm {disp}}}} and can be ignored. Parameters Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): C_{{6ij}} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): R_{{0ij}} are computed using the following combination rules:

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): C_{{6ij}}={\sqrt {C_{{6ii}}C_{{6jj}}}}

and

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): R_{{0ij}}=R_{{0i}}+R_{{0j}}.

The values for Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): C_{{6ii}} and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): R_{{0i}} are tabulated for each element and are insensitive to the particular chemical situation (for instance, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): C_{6} for carbon in methane takes exactly the same value as that for C in benzene within this approximation). In the DFT-D2 method, a Fermi-type damping function is used:

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): f_{{d,6}}(r_{{ij}})={\frac {s_{6}}{1+e^{{-d(r_{{ij}}/(s_{R}\,R_{{0ij}})-1)}}}}

whereby the global scaling parameter Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): s_{6} has been optimized for several different DFT functionals such as PBE (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): s_{6}=0.75 ), BLYP (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): s_{6}=1.2 ) or B3LYP (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): s_{6}=1.05 ). The parameter Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): s_{R} is usually fixed at 1.00. The DFT-D2 method can be activated by setting IVDW=1|10 or by specifying LVDW=.TRUE. (this parameter is obsolete as of VASP.5.3.3). Optionally, the damping function and the vdW parameters can be controlled using the following flags (the default values are listed):

• VDW_RADIUS=50.0 : cutoff radius (in Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): \AA ) for pair interactions
• VDW_S6=0.75 : global scaling factor Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): s_{6} (available in VASP.5.3.4 and later)
• VDW_SR=1.00 : scaling factor Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): s_{R} (available in VASP.5.3.4 and later)
• VDW_SCALING=0.75 : the same as VDW_S6 (obsolete as of VASP.5.3.4)
• VDW_D=20.0 : damping parameter Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): d
• VDW_C6=[real array] : Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): C_{6} parameters (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\mathrm {Jnm}}^{{6}}{\mathrm {mol}}^{{-1}} ) for each species defined in the POSCAR file
• VDW_R0=[real array] : Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): R_{0} parameters (Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): \AA ) for each species defined in the POSCAR file
• LVDW_EWALD=.FALSE. : decides whether the lattice summation in Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): E_{{{\mathrm {disp}}}} expression by means of Ewald's summation is computed (available in VASP.5.3.4 and later)

The performance of PBE-D2 method in optimization of various crystalline systems has been tested systematically in reference .

Mind: The defaults for VDW_C6 and VDW_R0 are defined only for elements in the first five rows of the periodic table (i.e. H-Xe). If the system contains other elements the user has to define these parameters in INCAR.

Mind: The defaults for parameters controlling the damping function (VDW_S6, VDW_SR, VDW_D) are available only for the PBE functional.

Mind: As of VASP.5.3.4, the default value for VDW_RADIUS has been increased from 30 to 50 Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): \AA .

Mind: Ewald's summation in the calculation of Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): E_{{{\mathrm {disp}}}} calculation (controlled via LVDW_EWALD) is implemented according to reference and is available as of VASP.5.3.4.

IMPORTANT NOTES

• The defaults for VDW_C6 and VDW_R0 are defined only for elements in the first five rows of the periodic table (i.e. H-Xe). If the system contains other elements the user has to define these parameters in INCAR.

• The defaults for parameters controlling the damping function (VDW_S6, VDW_SR, VDW_D) are available only for the PBE functional (GGA=PE). If a functional other than PBE is used in a DFT-D2 calculation, the value of VDW_S6 (or VDW_SCALING in versions before VASP.5.3.4) has to be defined in INCAR.

• As of VASP.5.3.4, the default value for VDW_RADIUS has been increased from 30 to 50 Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): \AA .

• Ewald's summation in the calculation of Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): E_{{{\mathrm {disp}}}} calculation (controlled via LVDW_EWALD) is implemented according to reference and is available as of VASP.5.3.4.

Related Tags and Sections

IVDW, DFT-D3, Tkatchenko-Scheffler method, Tkatchenko-Scheffler method with iterative Hirshfeld partitioning, Self-consistent screening in Tkatchenko-Scheffler method, Many-body dispersion energy, dDsC dispersion correction

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