Screened Coulomb interaction in the maximally localized Wannier basis

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained random-phase-approximation. The method is applied to the 3d transition metals and a perovskite (SrVO_3). We also optimize the Wannier functions by unitary transformation so that U is maximized. Such Wannier functions unexpectedly turned out to be very close to the maximally localized ones.Comment: 22 pages, 6 figure

The effects of k-dependent self-energy in the electronic structure of correlated materials

It is known from self-energy calculations in the electron gas and sp materials based on the GW approximation that a typical quasiparticle renormalization factor (Z factor) is approximately 0.7-0.8. Band narrowing in electron gas at rs = 4 due to correlation effects, however, is only approximately 10%, significantly smaller than the Z factor would suggest. The band narrowing is determined by the frequency-dependent self-energy, giving the Z factor, and the momentum-dependent or nonlocal self-energy. The results for the electron gas point to a strong cancellation between the effects of frequency- and momentum-dependent self-energy. It is often assumed that for systems with a nar- row band the self-energy is local. In this work we show that even for narrow-band materials, such as SrVO3, the nonlocal self-energy is important.Comment: 7 pages, 6 figure

Spin-dependent Hedin's equations

Hedin's equations for the electron self-energy and the vertex were originally derived for a many-electron system with Coulomb interaction. In recent years it has been increasingly recognized that spin interactions can play a major role in determining physical properties of systems such as nanoscale magnets or of interfaces and surfaces. We derive a generalized set of Hedin's equations for quantum many-body systems containing spin interactions, e.g. spin-orbit and spin-spin interactions. The corresponding spin-dependent GW approximation is constructed.Comment: 5 pages, 1 figur

Time-dependent exchange-correlation hole and potential of the electron gas

The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular dependence as well as the time dependence of the exchange-correlation hole are illustrated for a Wigner-Seitz radius $r_s=4$ (atomic unit). It is found that there is a substantial cancellation between exchange and correlation potentials in space and time, analogous to the cancellation of exchange and correlation self-energies. Analysis of the sum rule explains why it is more advantageous to use a non-interacting Green function than a renormalized one when calculating the response function within the random-phase approximation and consequently the self-energy within the well-established $GW$ approximation. The present study provides a starting point for more accurate and comprehensive calculations of the exchange-correlation hole and potential of the electron gas with the aim of constructing a model based on the local density approximation as in density functional theory.Comment: 19 pages, 15 figure

Spectral functions of the half-filled 1D Hubbard chain within the exchange-correlation potential formalism

The spectral functions of the one-band half-filled 1D Hubbard chain are calculated using the exchange-correlation potential formalism developed recently. The exchange-correlation potential is adopted from the exact potential derived from the Hubbard dimer. Within an approximation in which the full Green function is replaced by a non-interacting one, the spectral functions can be calculated analytically. Despite the simplicity of the approximation, the resulting spectra are in favorable agreement with the more accurate results obtained from the dynamic density-matrix renormalization group method. In particular, the calculated band gap as a function of $U$ is in close agreement with the exact gap obtained from the Bethe ansatz. In addition, the formal general solution to the equation of motion of the Green function is presented and the difference between the traditional self-energy approach and the exchange-correlation potential formalism is also discussed and elaborated. A simplified Holstein Hamiltonian is considered to further illustrate the general form of the exchange-correlation potential.Comment: 10 pages, 7 figure

Dynamical screening in strongly correlated metal SrVO3

The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the state-of-the-art ab initio electronic structure computing framework of local density approximation plus dynamical mean-field theory, and then choose SrVO3 as a prototype material to demonstrate the importance of dynamical screening effect. It is shown to renormalise the spectral weight near the Fermi level, to increase the effective mass, and to suppress the t2g quasiparticle band width apparently. The calculated results are in accordance with very recent angle-resolved photoemission spectroscopy experiments and Bose factor ansatz calculations.Comment: 6 pages, 4 figures. arXiv admin note: text overlap with arXiv:1107.312