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Feature Request: Non-local vdW functionals for ENERGY_CORRECTION (HARRIS/DC) #3277

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juerghutter opened this issue Feb 22, 2024 · 0 comments
Open

Feature Request: Non-local vdW functionals for ENERGY_CORRECTION (HARRIS/DC) #3277

juerghutter opened this issue Feb 22, 2024 · 0 comments
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enhancement New feature or request

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@juerghutter
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Add Non-local vdW functionals for ENERGY_CORRECTION (HARRIS/DC)
This requires to pass the dispersion_env to the qs_vxc_create routines within the energy correction module.
For forces, 2nd derivatives of the nl-vdW functionals have to be implemented.
@juerghutter juerghutter added the enhancement New feature or request label Feb 22, 2024
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@juerghutter