- #1
gjfelix2006
- 11
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Hi, i am looking for papers, books, etc, related with the Density functional theory, and Kohn Sham equations, i appreciate any help. Thanks. 
Density functional theory, and Kohn Sham equations
- Thread starter gjfelix2006
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In summary, the conversation discusses the topic of Density Functional Theory and Kohn Sham equations. The individual is looking for papers and books related to this topic and appreciates any help. They are advised to try searching for resources themselves and are provided with some links to articles. Additionally, a recommendation is made to read a book on quantum chemistry for a better understanding of the topic.
- #2
- 32,820
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gjfelix2006 said:Hi, i am looking for papers, books, etc, related with the Density functional theory, and Kohn Sham equations, i appreciate any help. Thanks.
Er... you should explain a little bit more here. Did you try looking for them yourself and couldn't find them? Do you have access to physics journals? If you don't, there's no point in people giving you references to those. If you do, did you try doing your own search and didn't find any? Etc etc...
There are many available on the web from just a simple search:
http://arxiv.org/abs/cond-mat/0211443
http://xxx.lanl.gov/abs/physics/9806013
Zz.
- #3
quetzalcoatl9
- 538
- 1
The Atkins book is pretty good about deriving the ab initio methods.
- #4
raman
- 8
- 0
The basis of understanding DFT is hatree-fock formalism. Therefore if you want to get complete picture of how DFT gets around problems of hatree-fock, i would recomment you to read any general book on quantum chemistry which treats hatree-fock mathematically.
Its a brave step to start from the very basic steps of its formalism but it pays well in seeing thebig picture.
good luck
Its a brave step to start from the very basic steps of its formalism but it pays well in seeing thebig picture.
good luck
What is Density Functional Theory (DFT)?
Density Functional Theory (DFT) is a quantum mechanical modeling method used to calculate the electronic structure of a system. It is based on the concept that the total energy of a system can be expressed as a functional of the electron density.
What are the Kohn-Sham equations?
The Kohn-Sham equations are a set of mathematical equations used in DFT to solve for the electronic structure of a system. They are based on the idea of breaking down the total energy of a system into separate terms for the kinetic energy, electron-electron repulsion, and electron-nuclear attraction.
How does DFT differ from other quantum mechanical methods?
DFT is different from other quantum mechanical methods, such as Hartree-Fock theory, in that it does not require the use of a wavefunction. Instead, it uses the electron density as the fundamental variable, making it more computationally efficient for larger systems.
What are the limitations of DFT?
Although DFT is a widely used and versatile method, it does have some limitations. One major limitation is the exchange-correlation functional, which is used to account for the electron-electron interactions in a system. This functional is not exact and can lead to errors in the calculated properties of a system.
What are some applications of DFT?
DFT has a wide range of applications in various fields, including chemistry, physics, materials science, and biology. It is commonly used to study the electronic properties of molecules, solids, and surfaces, and to predict their physical and chemical properties. DFT is also used in drug discovery, catalysis, and the design of new materials.
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