[QE-users] users Digest, Vol 207, Issue 11

[Kazume NISHIDATE]

Dear Higuchi,

> However, in Quantum-Espresso, all the patterns from the 1st to the
> 10th orders were spherical.

Because you put one hydrogen atom in a large orthogonal supercell under
the periodic boundary condition. It corresponds approximately to
an isolated hydrogen in a vacuum.

The hydrogen atom can't distinguish which is the x-axis. So you obtained
pseudo spherical orbital that is the mix of px, py, and pz.  
Suppose you decompose the wave function elements px from the states by 
projecting spherical harmonics specifying the x-axis explicitly. In that 
case, you may also be able to decompose the other orthogonal py and pz 
orbitals, too.

By the way, I can't understand why you need to visualize the shapes of 
higher order orbitals of a hydrogen atom in a vacuum.

> I am investigating the emission current pattern from carbon
> nanotubes using computer simulations.

Is the hydrogen adsorbed on a carbon nanotube?
If so, you need to calculate the hydrogen + carbon nanotube system.




Best regards,


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/