Related papers: Self-consistent solution of Hedin's equations: sem…
Self-consistent vertex corrected GW calculations have been performed to evaluate the equilibrium volume and corresponding bulk modulus of 3d transition metal vanadium. The study demonstrates the feasibility of this approach. The accuracy of…
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation…
We present a general procedure for obtaining progressively more accurate functional expressions for the electron self-energy by iterative solution of Hedin's coupled equations. The iterative process starting from Hartree theory, which gives…
The self-consistent GW band gaps are known to be significantly overestimated. We show that this overestimation is, to a large extent, due to the neglect of the contribution of the lattice polarization to the screening of the…
We present calculations of the absorption spectrum of semiconductors and insulators comparing various approaches: (i) the two-particle Bethe-Salpeter equation of Many-Body Perturbation Theory; (ii) time-dependent density-functional theory…
The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for…
The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous…
We provide the formal extension of Hedin's GW equations for single-particle Green's functions with electron-electron interaction onto the Keldysh time-loop contour. We show an application of our formalism to the plasmon model of a core…
Hedin's equations provide an elegant route to compute the exact one-body Green's function (or propagator) via the self-consistent iteration of a set of non-linear equations. Its first-order approximation, known as $GW$, corresponds to a…
The theoretical investigation of spectral functions and pseudogap in systems with strongly correlated electrons is discussed, with the emphasis on the single-band t-J model as relevant for superconducting cuprates. The evidence for the…
Taking the competition and the mutual screening of various bosonic fluctuations in correlated electron systems into account requires an unbiased approach to the many-body problem. One such approach is the self-consistent solution of the…
We consider the problem of how to compute eigenvalues of a self-adjoint operator when a direct application of the Galerkin (finite-section) method is unreliable. The last two decades have seen the development of the so-called quadratic…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
We present momentum-resolved spectral functions and band gaps from bare and self-consistent second-order perturbation theory for insulating periodic solids. We establish that, for systems with large gap sizes, both bare and self-consistent…
We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a…
We generalize Hedin equations to a system of superconducting electrons coupled with a system of phonons. The electrons are described by an electronic Pauli Hamiltonian which includes the Coulomb interaction among electrons and an external…
The self-screening error in the random-phase approximation (RPA) and the $GW$ approximation (GWA) is a well-known issue and has received attention in recent years with several methods for a correction being proposed. We here apply two of…
The electronic band structures of BeSiN$_2$ and BeGeN$_2$ compounds are calculated using the quasiparticle self-consistent $GW$ method. The lattice parameters are calculated for the wurtzite based crystal structure commonly found in other…
In this paper, we consider the optimal design of photonic crystal band structures for two-dimensional square lattices. The mathematical formulation of the band gap optimization problem leads to an infinite-dimensional Hermitian eigenvalue…
In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter…