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Large-scale semidefinite programming from quantum chemistry

真 山下, Makoto Yamashita, 光浩 福田, Mituhiro Fukuda, 克樹 藤澤, Katsuki Fujisawa, 政和 小島, Masakazu Kojima, 和秀 中田, Kazuhide Nakata, 真秀 中田, Maho Nakata

Published Jul 1, 2006• 0 citations
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The energy of a many-electron quantum system can be approximated by a constrained optimization of the two-electron reduced density matrix (2-RDM) that is solvable in polynomial time by semidefinite programming (SDP). Here we develop a SDP method for computing strongly correlated 2-RDMs that is 10-20 times faster than previous methods [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)]. We illustrate with (i) the dissociation of N(2) and (ii) the metal-to-insulator transition of H(50). For H(50) the SDP problem has 9.4×10(6) variables. This advance also expands the feasibility of large-scale applications in quantum information, control, statistics, and economics.
Many computer vision problems can be formulated as binary quadratic programs (BQPs). Two classic relaxation methods are widely used for solving BQPs, namely, spec-tral methods and semidefinite programming (SDP), each with their own advantages and disadvantages. Spectral relaxation is simple and easy to implement, but its bound is loose. Semidefinite relaxation has a tighter bound, but its computational complexity is high for large scale prob-lems. We present a new SDP formulation for BQPs, with two desirable properties. First, it has a similar relaxation bound to conventional SDP formulations. Second, com-pared with conventional SDP methods, the new SDP for-mulation leads to a significantly more efficient and scalable dual optimization approach, which has the same degree of complexity as spectral methods. Extensive experiments on various applications including clustering, image segmen-tation, co-segmentation and registration demonstrate the usefulness of our SDP formulation for solving large-scale BQPs. 1.