Shadowz
Feb18-11, 01:03 AM
1. The problem statement, all variables and given/known data
So the question is I have to use some trial function of the form \sum c_if_i to approximate the energy of hydrogen atom where f_i=e^{-ar} for some number a (positive real number). Note that r is in atomic unit.
2. Relevant equations
Because r is in atomic unit, I think I should use the Hamiltonian in atomic unit, that is
H = -\frac{1}{2}\nabla^2 + \frac{1}{r}
or should I use the spherical Hamiltonian?
I try to compute H_{ij} = \int_0^\infty f_iHf_j but there will be the term \int_0^\infty f_1\frac{1}{r}f_2dr which cannot be integrated (not converged). So what's wrong with the way I approach the problem?
Thank you,
So the question is I have to use some trial function of the form \sum c_if_i to approximate the energy of hydrogen atom where f_i=e^{-ar} for some number a (positive real number). Note that r is in atomic unit.
2. Relevant equations
Because r is in atomic unit, I think I should use the Hamiltonian in atomic unit, that is
H = -\frac{1}{2}\nabla^2 + \frac{1}{r}
or should I use the spherical Hamiltonian?
I try to compute H_{ij} = \int_0^\infty f_iHf_j but there will be the term \int_0^\infty f_1\frac{1}{r}f_2dr which cannot be integrated (not converged). So what's wrong with the way I approach the problem?
Thank you,