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[00651] Parallel Coordinate Descent Methods for Full Configuration Interaction

  • Session Time & Room : 2D (Aug.22, 15:30-17:10) @E709
  • Type : Contributed Talk
  • Abstract : Solving the time-independent Schrödinger equation gives us full access to the chemical properties of molecules. Among all the ab-initio methods, full configuration interaction (FCI) provides the numerically exact solution under a predefined basis set. However, the FCI problem scales factorially with respect to the number of bases and electrons and suffers from the curse of dimensionality. The FCI problem could be reformulated as an unconstraint minimization problem. This work proposes a novel algorithm to address the minimization problem. The algorithm introduces an extra search dimension to enable the exact linesearch for the multi-coordinate descent method, which could be fully parallelized. Hence, the proposed algorithm benefits from both exact linesearch and parallelization. Numerically, we demonstrate the parallel efficiency of the algorithm. The algorithm achieves better energy and parallelism on systems with approximately a hundred electrons than other existing methods.
  • Classification : 65Z05, 68Q12
  • Format : Talk at Waseda University
  • Author(s) :
    • Yuejia Zhang (Fudan University)
    • Yingzhou Li (Fudan University)