Dong Xinyang, Zgid Dominika, Gull Emanuel, Strand Hugo U R
Department of Physics, University of Michigan, Ann Arbor, Michigan 48109, USA.
Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.
J Chem Phys. 2020 Apr 7;152(13):134107. doi: 10.1063/5.0003145.
Quantum many-body systems in thermal equilibrium can be described by the imaginary time Green's function formalism. However, the treatment of large molecular or solid ab initio problems with a fully realistic Hamiltonian in large basis sets is hampered by the storage of the Green's function and the precision of the solution of the Dyson equation. We present a Legendre-spectral algorithm for solving the Dyson equation that addresses both of these issues. By formulating the algorithm in Legendre coefficient space, our method inherits the known faster-than-exponential convergence of the Green's function's Legendre series expansion. In this basis, the fast recursive method for Legendre polynomial convolution enables us to develop a Dyson equation solver with quadratic scaling. We present benchmarks of the algorithm by computing the dissociation energy of the helium dimer He within dressed second-order perturbation theory. For this system, the application of the Legendre spectral algorithm allows us to achieve an energy accuracy of 10E with only a few hundred expansion coefficients.
