PerdewBurkeErnzerhof
Perdew–Burke–Ernzerhof (PBE) is a widely used exchange-correlation functional within density functional theory. It belongs to the generalized gradient approximation (GGA) class and was developed by John P. Perdew, Kieron Burke, and Matthias Ernzerhof. The functional was introduced in 1996 as a non-empirical, constraint-based form designed to improve upon the local density approximation while maintaining simplicity and robustness.
PBE constructs the exchange-correlation energy by incorporating the gradient of the electron density to satisfy known
Performance and usage: PBE is one of the most commonly used functionals in solid-state and molecular calculations,
Variants and related forms: The PBE family includes PBEsol, a variant optimized for condensed-phase solids and