Miguel Caro at 05:22, 11 August 2021

2021-08-11T05:22:38Z

Miguel Caro: 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..."

2021-07-25T14:22:25Z

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..."

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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 moreefficient by reducing the size of neighbors lists.

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−	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 ~~moreefficient~~ by reducing the size of neighbors lists.	+	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.

Core potential - Revision history

Miguel Caro at 05:22, 11 August 2021

Miguel Caro: 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..."