Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions

The popular, stable, robust, and computationally inexpensive cubic spline interpolation algorithm is adopted and used for finite temperature Green’s function calculations of realistic systems. We demonstrate that with appropriate modifications the temperature dependence can be preserved while the Green’s function grid size can be reduced by about 2 orders of magnitude by replacing the standard Matsubara frequency grid with a sparser grid and a set of interpolation coefficients. We benchmarked the accuracy of our algorithm as a function of a single parameter sensitive to the shape of the Green’s function. Through numerous examples, we confirmed that our algorithm can be utilized in a systematically improvable, controlled, and black-box manner and highly accurate one- and two-body energies and one-particle density matrices can be obtained using only around 5% of the original grid points. Additionally, we established that to improve accuracy by an order of magnitude, the number of grid points needs to be dou...