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Displaying similar documents to “Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges”

First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules

David A. Mazziotti (2007)

ESAIM: Mathematical Modelling and Numerical Analysis

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The ground-state energy and properties of any many-electron atom or molecule may be rigorously computed by variationally computing the two-electron reduced density matrix rather than the many-electron wavefunction. While early attempts fifty years ago to compute the ground-state 2-RDM directly were stymied because the 2-RDM must be constrained to represent an -electron wavefunction, recent advances in theory and optimization have made direct computation of the 2-RDM possible. The constraints...