MADNESS  0.10.1
compute the dielectric cavity and the electrostatic potential of hydrogen atom in water

The source is here.

Points of interest
  • compute the dielectric functional (of density)
  • compute the electrostatic potential by convolving the free space Green's function with the effective charge and the induced surface charge
  • compute the derivatives of the dielectric functional and the electrosstatic potential with respect to the density
Background
  • This program is an implementation of the solvation model in THE JOURNAL OF CHEMICAL PHYSICS 124, 074103 (2006)
  • The DFT equation is not solved
  • The test system isa hydrogen atom (1s orbital)
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