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How to normalize charge density calculated from HOMO-LUMO
Date: 2019/01/23 00:34
Name: Eike F. Schwier   <schwier@hiroshima-u.ac.jp>

Hello everybody,

I recently calculated a set of HOMO-LUMO cube's at different k-points. Using rho = sort(r^2 + i^2) I calculated the charge density associated with each HOMO-LUMO, I was now trying to compare the real space evolution of the charge density following a high symmetry direction in k-space.

In order to compare the charge density quantitatively I wanted to ask if anybody could point me to a way of normalization of the cube files. The amount of points in the cube depends on the cutoff energy so that is easy to normalize, but when I look at the source code I cannot understand how the C matrix used to output the HOMO-LUMO relates to the LCAOs in the given band. Anybody could give me a hint/explanation?

best wishes,
Eike
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Re: How to normalize charge density calculated from HOMO-LUMO ( No.1 )
Date: 2019/01/23 00:55
Name: Mitsuaki Kawamura  <mkawamura@issp.u-tokyo.ac.jp>

Dear Eike

Hello,
It is a little complicated to explain the code structure of OutData.c
But I have a tool to compute the absolute value of an orbital at each position.

https://drive.google.com/file/d/1JgvPaSF2mMOfI34TxPlcGvvJa4lzgKVh/view?usp=sharing

You can see the usage by executing this without arguments.

Best regards,

Mitsuaki Kawamura
ISSP, U-Tokyo
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Re: How to normalize charge density calculated from HOMO-LUMO ( No.2 )
Date: 2019/01/24 14:39
Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp>

Dear Kawamura-san,

thank you very much for sharing your code. I will try to use it for conversion and come back once I get some new results.

best regards,
Eike
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