HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

• Published in: Journal of physical chemistry. C Vol. 121; no. 13; pp. 7144 - 7154
• Main Authors: Verma, Pragya, Truhlar, Donald G
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 06.04.2017
• Subjects: Chemistry; data analysis; Materials Science; physical chemistry; prediction; Science & Technology - Other Topics; semiconductors

The local approximations to exchange–correlation functionals that are widely used in Kohn–Sham density functional theory usually underestimate band gaps and molecular excitation energies, and therefore, it becomes necessary to use more expensive hybrid functionals or more empirical DFT+U functionals...