From the density functional theory to the single-particle green function

Martin-Isbjörn Trappe, Jun Hao Hue, Jonah Zi Chao Huang +4 more

Steven Crisostomo, Eberhard K. U. Gross, Kieron Burke

Density-functional theory (DFT) calculations yield useful ground-state energies and densities, while Green's function techniques (such as GW) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange correlation of DFT directly from a Green's function. This spectral representation provides an alternative to the fluctuation-dissipation theorem of DFT, identifying distinct single-particle and many-particle contributions. Results are illustrated on the uniform electron gas and the two-site Hubbard model.

M. Ya. Amusia, Vasily R. Shaginyan

Alexei A. Kananenka, Dominika Zgid

We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.

K. Peirs

Viktor Borisovich Bobrov

An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on the quantum field theory methods (perturbation theory diagram technique). In this case, the ground state energy and inhomogeneous electron density in such a system can be determined only after calculating the single-particle Green function.