Collaboration diagram for compute the dielectric cavity and the electrostatic potential of solute in solvent:
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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 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)
