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The temperature-dependent Matsubara Green's function that is used to describetemperature-dependent behavior is expressed on a numerical grid. While such agrid usually has a couple of hundred points for low-energy model systems, forrealistic systems in large basis sets the size of an accurate grid can be tensof thousands of points, constituting a severe computational and memorybottleneck. In this paper, we determine efficient imaginary time grids for thetemperature-dependent Matsubara Green's function formalism that can be used forcalculations on realistic systems. We show that due to the use of orthogonalpolynomial transform, we can restrict the imaginary time grid to few hundredpoints and reach micro-Hartree accuracy in the electronic energy evaluation.Moreover, we show that only a limited number of orthogonal polynomial expansioncoefficients are necessary to preserve accuracy when working with a dualrepresentation of Green's function or self-energy and transforming between theimaginary time and Matsubara frequency domain.

Efficient temperature-dependent Green's functions methods for realistic systems: compact grids for orthogonal polynomial transforms