2026/07/15 by Ryan Levy, Brandon Eskridge, Lukas Weber +2
#cond-mat.str-el #physics.comp-ph
We present autohf, a general, easy-to-use mean-field solver for quantum many-fermion Hamiltonians. It allows the user to bypass the process of deciphering the mean-field form for each many-body Hamiltonian H and thus avoid setting up a tailored program for each H. Rather, autohf finds the optimal Slater determinant |Ψ⟩, written in terms of orbital coefficients and subject to symmetry constraints, by directly minimizing the variational energy ⟨ H ⟩. By embracing this variational approach, autohf makes use of the growing power of automatic differentiation and optimization tools developed by the machine learning community.