62 citations · 74 across the 10 of their papers we have counts for
4 papers · 1 filter
WTMAD-4: A Fair Weighting Scheme for GMTKN55
Kyle R. Bryenton, Erin R. Johnson
The GMTKN55 data set is a collection of standard benchmarks used in molecular quantum chemistry that spans small- and large-molecule thermochemistry, reaction barriers, and non-cov…
The exchange-correlation dipole moment dispersion method
Kyle R Bryenton, Erin R Johnson
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
K. Panchagnula, D. Graf, K. R. Bryenton +3
A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric do…