Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
University of California, Berkeley · Center for Theoretical Biological Physics · +1 more institution
Abstract
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structuremethod in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks a total of 200 density functionals on a molecular database (MGCDB84) of nearly 5000 data points. The database employed, provided as Supplemental Data, is comprised of 84 data-sets and contains non-covalent interactions, isomerisation energies, thermochemistry, and barrier heights. In addition, the evolution of nonempirical and semi-empirical density functional design is reviewed, and guidelines are provided for the proper and effective use of density…
Citation impact
- FWCI
- 116.73
- Percentile
- 100%
- References
- 261
Authors
2Topics & keywords
- Density functional theory
- Computational chemistry
- Orbital-free density functional theory
- Statistical physics
- Chemistry
- Theoretical physics
- Physics
- Time-dependent density functional theory