Low-rank decomposition for quantum simulations with complex basis functions (2109.09404v1)

Abstract: Low-rank decompositions to reduce the Coulomb operator to a pairwise form suitable for its quantum simulation are well-known in quantum chemistry, where the underlying basis functions are real-valued. We generalize the result of Motta \textit{et al.} [arXiv:1808.02625] to \textit{complex} basis functions $\psi_p(\mathbf r)\in\mathds C$ by means of the Schur decomposition and decomposing matrices into their symmetric and anti-symmetric components. This allows the application of low-rank decomposition strategies to general basis sets.