Exact force fields are variationally induced from DFT by pulling back the energy functional, density, and response function from external potential space to nuclear positions.
Mishin ,\ 10.1016/j.actamat.2021.116980 journal journal Acta Materialia \ volume 214 ,\ pages 116980 ( year 2021 ) NoStop
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A density-functional perspective on force fields
Exact force fields are variationally induced from DFT by pulling back the energy functional, density, and response function from external potential space to nuclear positions.