Related papers: GW correlation effects on plutonium quasiparticle …
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
Quasiparticle spectra of potentially half-metallic Co2MnSi and Co2FeSi Heusler compounds have been calculated within the one-shot GW approximation in an all-electron framework without adjustable parameters. For Co2FeSi the many-body…
A combined study of the structural and electronic properties of polycrystalline Pu$_2$C$_3$ is reported based on x-ray diffraction, specific heat, magnetic susceptibility, ${}^{13}$C nuclear magnetic resonance (NMR), and band structure…
Molecular excitations in the liquid-phase environment are renormalized by the surrounding solvent molecules. Herein, we employ the GW approximation to investigate the solvation effects on the ionization energy of phenol in various solvent…
Flat-band systems have attracted significant attention as platforms for studying strongly correlated electron physics, where the dominance of electron-electron interactions over kinetic energy gives rise to a variety of emergent phenomena.…
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…
In some newly discovered materials the ratio of phonon to electron energies is no longer small. We have investigated the basement of the recently proposed gauge-invariant self-consistent method and found conditions of its applicability.
Due to strong spin-orbit coupling, charge carriers in three-dimensional quadratic band touching Luttinger semimetals have non-trivial wavefunctions characterized by a pseudospin of 3/2. We compute the dielectric permittivity of such…
Accurate and efficient predictions of the quasiparticle properties of complex materials remain a major challenge due to the convergence issue and the unfavorable scaling of the computational cost with respect to the system size.…
Ab-initio relativistic dynamical mean-field theory is applied to resolve the long-standing controversy between theory and experiment in the "simple" face-centered cubic phase of plutonium called delta-Pu. In agreement with experiment,…
We analyze the many-body phases of an ensemble of particles interacting via a Lifshitz--Petrich--Gaussian pair potential in a harmonic confinement. We focus on specific parameter regimes where we expect decagonal quasiperiodic cluster…
The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…
A novel picture of the quasiparticle (QP) gap in prototype semiconductors Si and Ge emerges from an analysis based on all-electron, self-consistent, GW calculations. The deep-core electrons are shown to play a key role via the exchange…
Quasi-particle self-consistent $GW$ calculations are presented for the band structures of LiGaO2 and NaGaO2 in the orthorhombic $Pna2_1$ tetrahedrally coordinated crystal structures. Symmetry labeling of the bands near the gap is carried…
The correlated band theory implemented as a combination of the local density approximation with the exact diagonalization of the Anderson impurity model is applied to PuO$_2$. We obtain an insulating electronic structure consistent with the…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
Using the simple (symmetric) Hubbard dimer, we analyze some important features of the $GW$ approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot $GW$ method and its…
We apply density functional theory, in the local density approximation, to a quasi-one-dimensional electron gas in order to quantify the effect of Coulomb and correlation effects in modulating, and therefore patterning, the charge density…
Recently we have found that integral of the squared Coulomb wave function describing systemcomposed of charged pion and central charged fragment $Z_{eff}$ protons, $|\psi_r(r)|^2$, times pion source function $\rho(r)$ (of the size $\beta$),…
The renormalization of the band structure at zero temperature due to electron-phonon coupling is investigated in diamond, BN, LiF and MgO crystals. We implement a dynamical scheme to compute the frequency-dependent self-energy and the…