Legendre-spectral Dyson equation solver with super-exponential convergence
Journal article, 2020

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-2 within dressed second-order perturbation theory. For this system, the application of the Legendre spectral algorithm allows us to achieve an energy accuracy of 10(-9)E(h) with only a few hundred expansion coefficients.

Author

Xinyang Dong

University of Michigan

Dominika Zgid

University of Michigan

Emanuel Gull

University of Michigan

Hugo Strand

Flatiron Institute

E-commons

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 152 13 134107

Subject Categories

Computational Mathematics

Control Engineering

Mathematical Analysis

DOI

10.1063/5.0003145

PubMed

32268748

More information

Latest update

5/25/2020