2004/02/29 by Xiao‐Yin Pan, Xiao-Yin Pan, Viraht Sahni +1 · 1 citation
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Protein Structure and Dynamics #Scientific Research and Discoveries #Statistical Mechanics and Entropy #physics.atom-ph #physics.chem-ph
paper · pdf · doi:10.1103/physrevlett.93.130401
10 pages, 2 figures, changes made, references added
openalex publication_date 2004/09/21 · arxiv created 2005/06/23 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We propose expanding the space of variations in traditional variational calculations for the energy by considering the wave function \ensuremathψ to be a functional of a set of functions \ensuremathχ\ensuremath\mathbin:\ensuremathψ=\ensuremathψ[\ensuremathχ], rather than a function. A constrained search in a subspace over all functions \ensuremathχ such that the functional \ensuremathψ[\ensuremathχ] satisfies a sum rule or leads to a physical observable is then performed. An upper bound to the energy is subsequently obtained by variational minimization. The rigorous construction of such a constrained-search--variational wave function functional is demonstrated.