Excited-state variational constraint
ID: excited-state-variational-constraint
Unrestricted minimization of a Rayleigh quotient seeks the ground state. To bound the th excited energy from above, restrict normalized trial wavefunctions to the orthogonal complement of the exact lower-energy eigenspaces. In an exact orthonormal eigenbasis, all remaining expansion coefficients multiply energies at least , so their weighted average is at least . A known symmetry sector can supply some of these exclusions automatically. Orthogonality only to inaccurate approximate lower states does not automatically retain the same rigorous excited-state upper bound.
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