- #1
torehan
- 41
- 0
Hi,
I have a 3D gridded ( Nx,Ny,Nz : integers, respectively, size of the grid in x,y and z direction ) 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 so, 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.
-torehan
I have a 3D gridded ( Nx,Ny,Nz : integers, respectively, size of the grid in x,y and z direction ) 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,
- After a spline interpolation,in principle, I must have opportunity to evaluate the value of the function [tex] \rho(\vec r(x,y,z)) anywhere (arbitrary set of x,y and z ) in the space right?
If so, 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.
-torehan