2d Silicon Hybrid Material

I noticed an article on a new 2d sheet combining silicon, nitrogen, and boron. It's another honeycomb-shaped system, challenging the almighty graphene When I first read the news article I thought this had been synthesized, which would've been really nice. But at this point the work is only computational, but it's still quite interesting. There are so many candidates for 2d semiconductors out there... makes me think, which one will be the king? Link

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"