Density Functional Theory, Part 2: Approximations

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Density Functional Theory, Part 2: Approximations.
Welcome to the second unit of the series on density functional theory. In the first unit, we talked about the fundamentals of DFT that include many-body SE.
In this unit, we will discuss foundations of DFT from a theoretical perspective and the theories behind, that are necessary to know about them in order to have accurate calculations. So, by listening to this unit, you generally understand some of the early approximations and theories that were employed in attempting to apply a density functional theory and make you ready to do DFT calculations which will be explained in the next units.
So, knowing the theories which will be explained in this unit is highly suggested to do more accurate calculations and feel better about the calculated results.
  1. Rasoul Khaledi
  2. DFT
  3. Density functional theory
  4. Born Oppenheimer
  5. Hartree
  6. Approximations
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Комментарии
Автор

Sir cold you please keep teaching about this topic its being more popular

SibelDum
Автор

8:50 you mean that potential energy of ions contain kinetic energy of electrons?

임덕필
Автор

So if we apply the mean field appr. to the Schrodinger's equations we get total energy level of many electrons at the same time without regarding their individual 3 dimensional positons. Because we assume all the electrons have same energy orbitals--they are at the same energy levels

Being at the same energy levels decreases their existance probability at 3 dimensional configurations which makes their position easier to calculate!

Did I understand right?

mehmett
Автор

Hello!

Your videos are very good. It´s well structured and the explanation is also really on point. I have just one remark on the nomenclature. I think you are mistaking ions with atomic nuclei. As far as i know, ions are charged atoms/particles. It is just a little bit confusing while watching. But anyway keep up the good work. :)

kemalmerusic