AutoHF: a general Hartree-Fock solver utilizing direct energy minimization with automatic differentiation

Abstract

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 $|\hat{I}¨⟩$, 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.

Topics & keywords