A Finite-field Approach for $GW$ Calculations Beyond the Random Phase Approximation

Abstract

We describe a finite-field approach to compute density response functions, which allows for efficient $G_0{W}_0$ and $G_0{W}_0{\Gamma }_0$ calculations beyond the random phase approximation. The method is easily applicable to density functional calculations performed with hybrid functionals. We present results for the electronic properties of molecules and solids and we discuss a general scheme to overcome slow convergence of quasiparticle energies obtained from $G_0{W}_0{\Gamma }_0$ calculations, as a function of the basis set used to represent the dielectric matrix.

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• First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond
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