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- W2794641949 abstract "The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [ Phys. Rev. A 2014 , 89 , 010502(R) ]. This formulation of the problem transfers the nonconvexity of the Hartree-Fock energy functional to the rank constraint on the two-body RDM. We consider an equivalent optimization over the space of positive semidefinite one-electron RDMs (1-RDMs) that retains the nonconvexity of the Hartree-Fock energy expression. The optimized 1-RDM satisfies ensemble N-representability conditions, and ensemble spin-state conditions may be imposed as well. The spin-state conditions place additional linear and nonlinear constraints on the 1-RDM. We apply this RDM-based approach to several molecular systems and explore its spatial (point group) and spin ( Ŝ2 and Ŝ3) symmetry breaking properties. When imposing Ŝ2 and Ŝ3 symmetry but relaxing point group symmetry, the procedure often locates spatial-symmetry-broken solutions that are difficult to identify using standard algorithms. For example, the RDM-based approach yields a smooth, spatial-symmetry-broken potential energy curve for the well-known Be-H2 insertion pathway. We also demonstrate numerically that, upon relaxation of Ŝ2 and Ŝ3 symmetry constraints, the RDM-based approach is equivalent to real-valued generalized Hartree-Fock theory." @default.
- W2794641949 created "2018-04-06" @default.
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- W2794641949 date "2018-03-29" @default.
- W2794641949 modified "2023-09-24" @default.
- W2794641949 title "Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree–Fock Theory" @default.
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- W2794641949 doi "https://doi.org/10.1021/acs.jctc.7b01288" @default.
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