The Born-Oppenheimer PES is the pullback of the DFT energy functional from external potentials to nuclear configurations, placing force fields, DFT, and response theory in a single derivative hierarchy.
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A density-functional perspective on force fields
The Born-Oppenheimer PES is the pullback of the DFT energy functional from external potentials to nuclear configurations, placing force fields, DFT, and response theory in a single derivative hierarchy.