New paper on van-der-Waals DFT and GMTKN55
Our latest article in JCTC shows that van-der-Waals DFT can be sped up by a factor of two without compromising its accuracy. We also update our recommendations for GMTKN55, as we now have data for 325 dispersion-corrected and -uncorrected functionals. Our three GMTKN55 papers combined constitute the largest DFT benchmark study.
A. Najibi, L. Goerigk, “The non-local kernel in van-der-Waals density functionals as an additive correction — an extensive analysis with special emphasis on the B97M-V and ωB97M-V approaches“, Journal of Chemical Theory and Computation 2018, published online DOI: 10.1021/acs.jctc.8b00842