VDW_POTENTIAL

References: Grimme2006, Tran2013

This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials. [Edit on GitHub]

Subsections

• NON_LOCAL
• PAIR_POTENTIAL

Keywords

• POTENTIAL_TYPE

Keyword descriptions

POTENTIAL_TYPE

Type: enum
Default: NONE
Aliases: DISPERSION_FUNCTIONAL
Usage: POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)

Description: Type of dispersion/vdW functional or potential to use

Valid values:

• NONE No dispersion/van der Waals functional.

• PAIR_POTENTIAL Pair potential van der Waals density functional, including Grimme’s empirical DFT-D methods.

• NON_LOCAL Nonlocal van der Waals density functional; more rigorous in principle, but significantly more time-consuming.

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