PPT Slide

Density Functional Theory - Quantum Chemistry

Steady Schrodinger Eq.

Born-Oppenheimer Approximation

Time-Dependent

Schrodinger Eq.

Electron

cf. Gaussian94

DFT: Density Functional Theory

B3LYP: Beck’s 3 parameter Exchange Functional with

Lee-Yang-Parr Correlation

Exchange-Correlation

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