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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 in...
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