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Second-Order Self-Consistent-Field Density-Matrix Renormalization Group
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DOI：10.1021/acs.jctc.6b01118.png)
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Abstract
En 中文
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (J. Chem. Phys. 1985, 82, 5053), our DMRG-SCF algorithm is based on a direct minimization of an energy expression which is correct to second order with respect to changes in the molecular orbital basis. We exploit a simultaneous optimization of the MPS wave function and molecular orbitals in order to achieve quadratic convergence. In contrast to previously reported (augmented Hessian) Newton-Raphson and superconfiguration-interaction algorithms for DMRG-SCF, energy convergence beyond a quadratic scaling is possible in our ansatz. Discarding the set of redundant active-active orbital rotations, the DMRG-SCF energy converges typically within two to four cycles of the self-consistent procedure.
Keywords:
MULTICONFIGURATION WAVE-FUNCTIONS
AB-INITIO CALCULATIONS
ANO BASIS-SETS
PERTURBATION-THEORY
NEWTON-RAPHSON
ELECTRON CORRELATION
CHROMIUM DIMER
SCF METHOD
OPTIMIZATION
FORMULATION
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