Question on integration, in the Hartree-Fock theory for free electron gas.

In summary, the conversation was about trying to understand an integral involving the Hartree-Fock theory on free electron gas. The solution involved changing the coordinate system to spherical and using trigonometric identities to simplify the integral. The person asking for help realized their mistake in the initial definition and received clarification from the person providing assistance.
  • #1
leoneri
19
0
Hi all,

I am trying to learn Hartree-Fock theory on free electron gas. But I am stumbled on one integration that I cannot seem to figure out. Here is the integral:

[tex]\int_{k'<k_{F}}\frac{d\textbf{k}'}{(2\pi)^3}\frac{4\pi e^2}{\left|\textbf{k}-\textbf{k}'\right|^2}[/tex]

I cannot figure out on how the solution becomes like this:

[tex]\frac{2 e^2}{\pi} k_{F} F\left(\frac{k}{k_{F}}\right)[/tex]

where

[tex]F(x)=\frac{1}{2}+\frac{1-x^2}{4x}ln\left|\frac{1+x}{1-x}\right|[/tex]

Well, up to this point, I know that I can change the coordinate system to spherical. So I can change

[tex]\int_{k'<k_{F}}d\textbf{k}'[/tex]

to

[tex]\int^{k_{F}}_{0}}4\pi k'^2 dk'[/tex]

but I am hopeless with this component.

[tex]\frac{1}{\left|\textbf{k}-\textbf{k}'\right|^2}[/tex]

I learn that I can change the latter into

[tex]\frac{1}{\left|\textbf{k}-\textbf{k}'\right|^2}=\frac{1}{k \sqrt{1+k'^2/k^2-2\textbf{k}.\textbf{k}'/k^2}}[/tex]

But what should I do with the [tex]\textbf{k}.\textbf{k}'[/tex] part? Because I want to turn all these vectors into scalars, so I can integrate them. Or is there other way to change [tex]\frac{1}{\left|\textbf{k}-\textbf{k}'\right|^2}[/tex] to spherical cordinate system that make it to scalar?

Any help, advice, or suggestion will be very much appreciated. Thanks in advance.
 
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  • #2
Going one step back, you can change the integral to
[tex]
\int_0^{2\pi} d\phi \int_{0}^\pi \sin\theta d\theta \int^{k_{F}}_{0}} (k')^2 dk'
[/tex]
Now let's choose the orientation of the axes such that theta denotes the angle between k and k'.
Carrying out the phi integral gives a factor of 2pi, and
k . k' = k k' cos(theta).

Thus,
[tex]
\frac{1}{\left|\textbf{k}-\textbf{k}'\right|^2}=\frac{1}{k \sqrt{1+k'^2/k^2-2\textbf{k}.\textbf{k}'/k^2}} = \frac{1}{\sqrt{k^2 + k'^2 + k k' \cos\theta}}
[/tex]

Now let x = cos(theta) and try to carry out the integral :)
 
  • #3
Hi thanks a lot. I've done the integral, and I also found a mistake that I made. The procedure you told me is right, but my first inception of the definition is wrong, it should be like this:

[tex]
\frac{1}{\left|\textbf{k}-\textbf{k}'\right|}=\frac{1}{k \sqrt{1+k'^2/k^2-2\textbf{k}.\textbf{k}'/k^2}} = \frac{1}{\sqrt{k^2 + k'^2 + k k' \cos\theta}}
[/tex]

so without the square on the [tex]\frac{1}{\left|\textbf{k}-\textbf{k}'\right|}[/tex] denominator.

Thanks again.
 
  • #4
Whoops, sorry, I also overlooked that.
Of course |v|2 = v . v and the norm |v| of v is the square root of that.
 

What is the Hartree-Fock theory for free electron gas?

The Hartree-Fock theory is a theoretical model used in quantum mechanics to describe the behavior of a system of interacting particles. In this theory, the electrons are treated as independent particles moving in a potential field created by the positively charged nuclei. The theory takes into account the repulsion between electrons and the attraction between electrons and nuclei, resulting in a more accurate description of the electronic structure of a system.

How does the Hartree-Fock theory incorporate electron-electron interactions?

In the Hartree-Fock theory, electron-electron interactions are taken into account by considering the repulsion between electrons. This is done by introducing an average potential that each electron experiences due to the presence of all other electrons in the system. This potential is known as the Hartree potential and is calculated self-consistently within the theory.

What is the role of exchange and correlation in the Hartree-Fock theory?

Exchange and correlation effects are important in the Hartree-Fock theory as they take into account the quantum nature of electrons. Exchange refers to the fact that the wavefunction of a system of identical particles must be symmetric under particle exchange, while correlation accounts for the fact that the movement of one electron affects the probability of finding another electron in a certain location. These effects are incorporated through the use of the Slater determinant in the Hartree-Fock wavefunction.

What are the limitations of the Hartree-Fock theory for free electron gas?

The Hartree-Fock theory is limited in its ability to accurately describe systems with strong electron-electron interactions, such as metals. This is because it does not take into account the effects of electron correlation beyond the mean-field approximation. Additionally, the theory assumes that the electrons are moving in a uniform and infinite potential, which is not always the case in real systems.

What are some applications of the Hartree-Fock theory for free electron gas?

The Hartree-Fock theory has been successfully applied to a wide range of systems, including atoms, molecules, and solids. It is commonly used in computational chemistry to predict the electronic structure and properties of molecules. In condensed matter physics, the Hartree-Fock theory is often used as a starting point for more advanced theories that take into account electron-electron interactions beyond the mean-field level.

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