I have to summarize one more of those lectures from the conference. That in spite of the fact that readers aren't giving me very much incentive to do so ... Anyway, I'll talk about multireference analysis (MRA), again nothing very chemical but pretty nice and I want to review it.
The talk was from Janos Pipek. I don't find a reference but I'll write a short story about it.
Every starting chemistry student is shocked after hearing that in spite of having this nice variational principle everything is only based on AOs and those AOs are all based on Gaussians. The way out is
wavelet MRA, for example with a Daubechie function:
It has many nice properties:
It becomes zero after a given distance.
Those functions next to each other are orthogonal.
It is easy to refine the basis if better results are needed for some areas. The large functions can be accessed as linear combinations of refined functions.
It seems that integrals can be easily evaluated.
That makes it a nice candidate for a basis function. They use it for jpeg compression and I am sure that they will soon use it in theoretical chemistry.
It has many nice properties:
4 comments:
That in spite of the fact that readers aren't giving me very much incentive to do so ...
Is this a thinly veiled means of complaining about a lack of comments? Aww. I still read this, even if I don't have much to say...
well, blogging gets kind of weird when you have no idea about the people that come to your page
It's already been done (or at least, people are now doing it):
http://www.csm.ornl.gov/ccsg/html/projects/madness.html
that's nice
but MADNESS is kind of an artificial acronym :)
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