2004/06/13 by Mats-Erik Pistol, Mats‐Erik Pistol
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic physics #Chemistry #Computational chemistry #Electron #Electron density #Nuclear physics research studies #Physics #Quantum mechanics #cond-mat.str-el
paper · pdf · doi:10.1016/j.cplett.2004.11.014
arxiv created 2004/06/13 · openalex publication_date 2004/12/01 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We have found a (dense) basis for the N-representable, two-electron densities, in which all N-representable two-electron densities can be expanded, using positive coefficients. The inverse problem of finding a representative wavefunction, giving a prescribed two-electron density, has also been solved. The two-electron densities are found to lie in a convex set in a vector space. We show that density matrices are more complicated objects than densities, and density matrices do not seem to lie in a convex set. An algorithm to compute the ground-state energy of a few-particle system is proposed, based on the obtained results, where the correlation is treated exactly.