https://blogs.3ds.com/biovia/dft/

I thoroughly enjoyed reading the blog post written my colleague Dr. @VM, Senior Fellow of the BIOVIA Science Council.

In the post, Victor talks about the trade between accuracy and computational cost in the context of Density Functional Theory (DFT).

The solution to this conundrum? Jacob’s Ladder!

“The Jacob’s ladder description refers to various levels of sophistication and hence accuracy in DFT: from local density approximation, to generalized gradient approximation (GGA), meta-GGA, hybrid functionals, etc.”

BIOVIA offers several DFT-based packages and in this article Victor introduces our latest addition: r2SCAN-D4, a new dispersion-corrected parameterization of the meta-GGA SCAN functional. What’s more, BIOVIA’s Uwe Huniar made major contributions to the r2SCAN-D4 development and validation. 

Happy reading!