Optimal multi-configuration approximation of an N-fermion wave function

DOI10.1103/PHYSREVA.89.012504MaRDI QIDQ6244632zbMATH OpenWikidataFDO

Authors J. M. Zhang, Marcus Kollar

Publication date 7 September 2013

Full work available at URL https://doi.org/10.1103/PHYSREVA.89.012504

Abstract: We propose a simple iterative algorithm to construct the optimal multi-configuration approximation of an $N$-fermion wave function. That is, $MgeqN$ single-particle orbitals are sought iteratively so that the projection of the given wave function in the $C_M^N$-dimensional configuration subspace is maximized. The algorithm has a monotonic convergence property and can be easily parallelized. The significance of the algorithm on the study of entanglement in a multi-fermion system and its implication on the multi-configuration time-dependent Hartree-Fock (MCTDHF) are discussed. The ground state and real-time dynamics of spinless fermions with nearest-neighbor interactions are studied using this algorithm, discussing several subtleties.

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