Hello,
My research team is using the Bader code to calculate dipoles for molten salts in molecular dynamics. We saw that there was a file in the Bader code for calculating dipoles but there wasn't any information on the method behind the calculation. In the documentation, it mentions that the multipole code was added by another group. We were wondering if you had any more information behind the process behind the calculating of dipoles so that we may cite it in any future publications.
Thanks!
Method behind calculating dipoles from Bader code
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Re: Method behind calculating dipoles from Bader code
Hi Jared,
Sorry for the slow reply by email - I'll answer here. The dipole code simply integrates the charge density times a vector from the center of charge in each Bader volume. The issue is that we have never really used the code and I can not guarantee that it works. One issue that I would worry about is how the center of charge might be defined for a periodic Bader volume. A second issue that I remember discussing is how to decompose the dipoles due to the electronic charge distribution and the nuclear charges. So again, I do not know that there is anything wrong with the code, but I can also not guarantee that it works. The math, however, is trivial and I expect that a good student could validate it by looking into the code. If you decide to work it and need any help, I or someone in my group can provide that.
Graeme
Sorry for the slow reply by email - I'll answer here. The dipole code simply integrates the charge density times a vector from the center of charge in each Bader volume. The issue is that we have never really used the code and I can not guarantee that it works. One issue that I would worry about is how the center of charge might be defined for a periodic Bader volume. A second issue that I remember discussing is how to decompose the dipoles due to the electronic charge distribution and the nuclear charges. So again, I do not know that there is anything wrong with the code, but I can also not guarantee that it works. The math, however, is trivial and I expect that a good student could validate it by looking into the code. If you decide to work it and need any help, I or someone in my group can provide that.
Graeme