|Mar9-11, 05:43 AM||#1|
Is spline best choice?
I have a 3D gridded ( Nx,Ny,Nz : integers ) which contains the charge distribution of an atom, say Hydrogen,
and I would like to simulate the charge density of another structure, in easiest case Hydrogen dimer. (H2)
To accomplish my approach I must be capable of finding values of my data, I will call it [tex] \rho(\vec r)
[/tex] from now on, continuously in all space. Spline interpolation comes to scene right now. And let me ask a quick question here,
If the answer is yes, I can imitate the charge density of dimer (or any structure) as long as I know the distance between atoms in the structure.
But still I'm not sure about the procedure, am I on the right path?
Any wise comments will be fairly appreciated.
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