Author: martin

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JPCA Paper Out

We finally got our paper on hybrid functionals and the local density approximation (lda) accepted. This work presents some basic conditions hybrid XC functionals should satisfy and a discussion on the balance between correlation, HF, and local exchanges. We suggested an adiabatic functional, cam-lda0, which can be used to speed up calculations a little bit. Copies available at the JPCA website, here

This paper started after thinking for a while about the pbe0 xc functional. Our impatience and desperation with cluster computations led us to consider removing the gradient contributions. We then further did this for cam-b3lyp, and noted that the gaps did not change significantly.
I’m proud this is the birth of a new field, “functional dedeveloping”
Update 08/2020: Functional dedeveloping has led us to domain separated DFT. Will post more about it later…
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Ravens and the Theory of Mind

These birds are among the smartest flying beings. A recent study claims proving that ravens are capable of anticipating what other birds might do. This would mean ravens have a theory of mind, they could think as if they were other birds. This is simply fascinating. Ravens are quite intelligent mammals, and, I think, very clever. Perhaps, a theory of mind can help them to secure food resources, plan strategies. There are many other studies, even in TV shows, illustrating their relative brilliance. The Washington post announced this study

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Installing NWChem

For a long time, I’ve had trouble installing nwchem using the directions suggested in the official website. GA tools is usually the culprit. For some reason, the tools included in the nwchem source code don’t work, and one has to import them from somewhere else, or simply try a different development version. This post is very useful: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1401/HOWTO%3A_compiling_nwchem-6.5_beta….html