Improving Results by Improving Densities: Density-Corrected Density Functional Theory

• Published in: Journal of the American Chemical Society Vol. 144; no. 15; pp. 6625 - 6639
• Main Authors: Sim, Eunji, Song, Suhwan, Vuckovic, Stefan, Burke, Kieron
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 20.04.2022
• Subjects: Anions; chemistry; Density Functional Theory; energy; halogens

Density functional theory (DFT) calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation to the unknown exchange-correlat...