Density functional variational principle 2026-10-20
The constrained-search functional is universal for a fixed interaction. Minimization of over admissible densities with the correct electron number gives the ground-state energy. Each trial density represents a constrained set of antisymmetric states, so minimizing over densities and their representing states recovers the ordinary variational principle. The admissible domain and possible degeneracy must be handled explicitly.
Trial function 2026-10-20
A trial function is a chosen candidate used to approximate a solution or evaluate a variational principle. For an eigenvalue upper bound from a Rayleigh quotient, it must be nonzero, have finite numerator and denominator, and lie in the appropriate variational domain. In a Dirichlet problem it satisfies the fixed endpoint values. Natural boundary conditions need not always be imposed on a trial in the quadratic-form domain, but a candidate violating an essential boundary condition does not give the stated bound.