B3LYP
Michael Tynes
B3LYP is a hybrid exchange-correlation functional (xc) used in density functional theory (DFT). In DFT, a quantum mechanical many-electron system is modeled by the Kohn-Sham (KS) equations which depend on functional of single-electron density that captures energy associated with electron exchange and correlation. If this xc functional were known exactly, then solving the KS equations would exactly solve the Schrodinger equation for a ground-state system. The exact xc functional cannot be known …
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