Difference between revisions of "Core potential"
Miguel Caro (talk | contribs) (Created page with "A core potential is a tabulated pair-wise interatomic interaction that is added to the other GAP terms during a '''TurboGAP''' calculation. The core potential is defined i...") |
Miguel Caro (talk | contribs) m |
||
| Line 1: | Line 1: | ||
| − | A [[core potential]] is a tabulated pair-wise interatomic interaction that is added to the other GAP terms during a '''TurboGAP''' calculation. The core potential is defined in a <code>gap_files/*.gap</code> file using the <code>core_pot</code> tag. A core potential can be used to model the strong repulsion ("Pauli" or "exchange" repulsion) at short interatomic distances, the weak [[vdW correction|dispersion interaction]] at long interatomic separations, or both. The core potential is evaluated using cubic spline interpolation from the tabulated values. Core potentials for dispersion corrections are usually supplied with long tails, up to 20 or 25 Angstrom. The effective length of the interaction can be reduced using the <code>[[core_pot_cutoff]]</code>, which makes the calculations | + | A [[core potential]] is a tabulated pair-wise interatomic interaction that is added to the other GAP terms during a '''TurboGAP''' calculation. The core potential is defined in a <code>gap_files/*.gap</code> file using the <code>core_pot</code> tag. A core potential can be used to model the strong repulsion ("Pauli" or "exchange" repulsion) at short interatomic distances, the weak [[vdW correction|dispersion interaction]] at long interatomic separations, or both. The core potential is evaluated using cubic spline interpolation from the tabulated values. Core potentials for dispersion corrections are usually supplied with long tails, up to 20 or 25 Angstrom. The effective length of the interaction can be reduced using the <code>[[core_pot_cutoff]]</code>, which makes the calculations more efficient by reducing the size of neighbors lists. |
Latest revision as of 05:22, 11 August 2021
A core potential is a tabulated pair-wise interatomic interaction that is added to the other GAP terms during a TurboGAP calculation. The core potential is defined in a gap_files/*.gap file using the core_pot tag. A core potential can be used to model the strong repulsion ("Pauli" or "exchange" repulsion) at short interatomic distances, the weak dispersion interaction at long interatomic separations, or both. The core potential is evaluated using cubic spline interpolation from the tabulated values. Core potentials for dispersion corrections are usually supplied with long tails, up to 20 or 25 Angstrom. The effective length of the interaction can be reduced using the core_pot_cutoff, which makes the calculations more efficient by reducing the size of neighbors lists.
