Good job satyesh.
I think it would be good if you take one or two properties and compare the experimental results and the ones predicted by DFT.
In the application of DFT on Electronic and electrical properties, you mentioned that Ionization energies and electron affinity can be estimated, with regard to that, in my term paper, i wrote a short recipe for calculation of work function using DFT. Could you please check that and let me know if i made any conceptual mistakes.
Applications of Density Functional Theory / Discussion
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Hi, Satyesh,
Good job. From your page I know there are so many applications from DFT. But I wonder if all the applications are only based on that Schodinger Equation? Is there any basic principles needed for different applications, such as the mechanical properties?
Thanks.
Good question Jialan, yes every thing can be found by solving Schordinger equation correctly. We do not require any experimental input what so ever. But we should compare some values to available value from experiment to make sure that things are done correctly.
DFT could employed to study the mechanism of a catalytic reaction, and therefore achieve the rational design for catalysis. For instance, DFT Study of the Ethylene Hydroformylation Catalytic reaction. Recent results using DFT calculations confirm initial studies emphasizing a Sabatier principle interpretation about periodic trends of TMS in the HDS of organic substrates. In addition, The Woodward-Hoffmann rules for pericyclic reactions, are formulated in density functional theory .
Dear Satyesh, would you simply introduce the difference of DFT and LDA, since LDA is the approximation of Density function? And what is the limitation of DFT method now?
LDA is part of approximation considered in DFT to find exchange correlation term in the Hmiltonian.
I have listed some limitations.
/forum/t-137352/applications-of-density-functional-theory#post-
