Abstract
We implement the Lanczos algorithm on natural orbital basis to solve the zero-temperature Green’s function of Anderson impurity models, following the work of Lu et al. (2014). We present the technical details, generalize the algorithm to the cases of particle–hole asymmetry, with local magnetic field, and of two impurities. The results are benchmarked with conventional Lanczos, quantum Monte Carlo, and numerical renormalization group methods, demonstrating its potential as a powerful impurity solver for the dynamical mean-field theory.
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