Numerical analysis of thermodynamic limit extrapolation power-laws in the uniform electron gas using connectivity-twist-averaged coupled cluster doubles theory*

We recently developed a coupled-cluster theory method in the uniform electron gas (UEG) for improving twist averaging in solids [1]. The method finds a special twist angle that gives comparable results to conventional twist averaging at a reduced cost. Here, we apply this new method to calculate the thermodynamic limit energies of the uniform electron gas across a range of densities. The high-density limit is then used to derive general power laws for extrapolation. Time permitting, we will also show preliminary results for real systems using the Vienna ab-initio software package [2][3].

[1] Mihm, T. N.; McIsaac, A. R.; Shepherd, J. J. J. Chem. Phys. 2019, 150 (19), 191101. https://doi.org/10.1063/1.5091445.
[2] Kresse, G.; Furthmüller, J., Phys. Rev. B 1996, 54 (16), 11169–11186. https://doi.org/10.1103/PhysRevB.54.11169
[3] https://www.vasp.at