03
Jan 18

Laplacian mGGA paper published!

Check out the recently published paper on The Density Fitting J + X Approximation in which we use the auxiliary density expansion introduced by Laikov and the Laplacian of the electron density as described by Perdew and Constatin in LL-TPSS as well as Yu, He, and Truhlar in MN15-L. Here we efficiently use these mGGA functionals with only a 10-20% increase in computational cost compared to GGA functionals.

-avb

https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b01083


04
Feb 15

Hello, Everyone! New Site Launched.

One of the boons of starting a new research group is that you get to set up a group homepage. With colors and pictures \o/. Only… how do you do it? Traditional raw HTML and CSS? Or blog style? I decided to give WordPress a try, not the least because it is already set up by the nice people at ITS at Penn State. Yes, I am a blogger now! We will see how it goes. Until this page is populated, I would also like to point to http://www.theochem.uni-stuttgart.de/~knizia/, which still contains information not moved yet—including the source code to various software I developed over the years. Over time things will hopefully become available here, once I find more time and… figure out how to upload files.

Isn’t it great how technology simplifies everything? 8)

– cgk


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