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October 2, 2025Open Access

Variational Formulation of Local Molecular Field Theory

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This note derives local molecular field theory as a variational problem using helmholtz free energy, suggesting a new density functional approach.

The variational formulation shows local molecular field theory can be re-derived as an extremum problem.
Using an approximate helmholtz free energy leads to a new expression for the ideal free energy term.
The approach utilizes all-atom molecular dynamics to compute interactions with only short-range dependencies.
Implementing this functional into software should enhance robustness and reliability in modeling.

David M. Rogers (2025) studied this question.

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This note derives local molecular field theory as a variational problem using helmholtz free energy, suggesting a new density functional approach.