KERNEL TRUNCATION/IDIMENSIONALITY: Difference between revisions

Revision as of 09:45, 15 October 2024

KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF = 0 | 2 | 3
Default: KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF = 3

Description: KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF specifies the boundary condition used to compute the hartree and ionic potential

If KERNEL_TRUNCATION/LTRUNCATE_KERNEL = T, KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF determines the boundary condition that is used to compute the local potential. The default value of 3 implies that the system is periodic in all dimensions, i.e. there is no influence of kernel truncation on the resulting energies and forces. Setting KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF to either 0 or 2 uses the 0D and 2D truncated kernel respectively [cite]. These kernels effectively create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).

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-If {{TAG|KERNEL_TRUNCATION/LTRUNCATE_KERNEL}} = T, {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} determines the boundary condition that is used to compute the local potential. The default value of 3 implies that the system is periodic in all dimensions, i.e. there is no influence of kernel truncation on the resulting energies and forces.
+If {{TAG|KERNEL_TRUNCATION/LTRUNCATE_KERNEL}} = T, {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} determines the boundary condition that is used to compute the local potential.
+The default value of 3 implies that the system is periodic in all dimensions, i.e. there is no influence of kernel truncation on the resulting energies and forces.
+Setting {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively [cite].
+These kernels effectively create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).