1. Legendre-spectral Dyson equation solver with super-exponential convergence.
- Author
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Dong, Xinyang, Zgid, Dominika, Gull, Emanuel, and Strand, Hugo U. R.
- Subjects
GREEN'S functions ,LEGENDRE'S functions ,PERTURBATION theory ,EQUATIONS ,THERMAL equilibrium - Abstract
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 10โ9 Eh with only a few hundred expansion coefficients. [ABSTRACT FROM AUTHOR]- Published
- 2020
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