Recent content by schrodingerscat11

@DrDu Thank you very much for the example. This will greatly help me.

@DrDu I am sorry; I did not understand your reply, but I think it is my fault for not stating my question clearly. I will try to restate it in a clearer way: From the Kohn-Sham approach, we have the following energy functional F[ρ]=TS[ρ] + J[ρ] + EXC [ρ] where TS is the exact kinetic of N...

@DrClaude Yes, there are two books I read. But you are correct, there is only one exchange-correlation hole. A Chemist's Guide to Density Functional Theory by Koch and Holthausen (Section 2.3, pages 24-28) "The exchange-correlation hole can be formally split into the Fermi hole ... and the...

I have been reading about the physical meaning of exchange-correlation hole and this is what I have found so far: Exchange hole - attributed to the spin of the electrons. Electrons of same spin will not occupy the same orbital because of Pauli Exclusion Principle. This leads to the lowering of...

In the context of surface science and materials science, what does it exactly mean when a surface is, say, "metal-decorated"? By reading plenty of journals, I am assuming that it means that the atom is adsorbed on the surface, which means that the atom that "decorates" the surface is bonding on...

Hi Dr. Courtney, thank you for your suggestions. I will do them as well. I am also reading other similar papers to see if there are some points which I could understand, although I aim to lessen the amount of time struggling with the text as soon as I can. Thanks again for your reply. :)

Thank you Dr. Courtney for your reply. I need enough DOS knowledge to understand several DFT papers. I will use a paper by Chan et al. as an example to make my questions more concrete. Here is the link to the paper...

Can you suggest books or any resource that will help understand DOS graph discussions in journal articles? I am reading DFT results. I try very hard to understand how their discussion is related to DOS graph presented, but I can't no matter how I reread it over and over again. :frown...

I got segmentation fault error when I was trying to run a relatively large system in a 4-core CPU. When I used a CPU with higher memory, the error disappeared. Maybe that could also be a problem?

Thanks! I will follow your advice. :)

Thanks! I found an example and they used the one in Bohr magnetons, (2.22). The source is Kittel's book.. :)

I am using VASP and it recommended to use the experimental magnetic moment for MAGMOM tag. The problem is I can't find a standard table of magnetic moments. I see different values from different sources. E.g In Web Elements, the magnetic moment of Fe is 0.096 μ/μN. But in another source, it is...

Homework Statement Hi! There is a formula in Griffiths that relates the electric field and the magnetic field: \mathbf{\tilde{B}}(\mathbf{r},t)=\frac{1}{c}\mathbf{\hat{k}}\times\mathbf{\tilde{E}} Question: Is this formula applicable for plane waves only? Can I use this for spherical waves...

Actually, since it was due today, I kinda followed a solution in Wikipedia for Poynting vector (attached is the screenshot of Wikipedia solution. But I replaced the expression with the one used for energy density. In my new solution, the integral above was indeed zero, but there were new trems...

Homework Statement Given the energy density expression from Jackson \frac{1}{2}\big(\mathbf{E}\cdot\mathbf{D}+\mathbf{H}\cdot\mathbf{B}\big) (Eq. 6.106) Show the missing steps to arrive at the time-averaged energy density...