Hybrid functionals and GW approximation in the FLAPW method

We present recent advances in numerical implementations of hybrid functionals and the GW approximation within the full-potential linearized augmented-plane-wave (FLAPW) method. The former is an approximation for the exchange–correlation contribution to the total energy functional in density-functional theory, and the latter is an approximation for the electronic self-energy in the framework of many-body perturbation theory. All implementations employ the mixed product basis, which has evolved into a versatile basis for the products of wave functions, describing the incoming and outgoing states of an electron that is scattered by interacting with another electron. It can thus be used for representing the nonlocal potential in hybrid functionals as well as the screened interaction and related quantities in GW calculations. In particular, the six-dimensional space integrals of the Hamiltonian exchange matrix elements (and exchange self-energy) decompose into sums over vector–matrix–vector products, which can be evaluated easily. The correlation part of the GW self-energy, which contains a time or frequency dependence, is calculated on the imaginary frequency axis with a subsequent analytic continuation to the real axis or, alternatively, by a direct frequency convolution of the Green function G and the dynamically screened Coulomb interaction W along a contour integration path that avoids the poles of the Green function. Hybrid-functional and GW calculations are notoriously computationally expensive. We present a number of tricks that reduce the computational cost considerably, including the use of spatial and time-reversal symmetries, modifications of the mixed product basis with the aim to optimize it for the correlation self-energy and another modification that makes the Coulomb matrix sparse, analytic expansions of the interaction potentials around the point of divergence at k = 0, and a nested density and density-matrix convergence scheme for hybrid-functional calculations. We show CPU timings for prototype semiconductors and illustrative results for GdN and ZnO.     

Pairing fluctuation effects on the single-particle spectra for the superconducting state

Single-particle spectra are calculated in the superconducting state for a fermionic system with an attractive interaction, as functions of temperature and coupling strength from weak to strong. The fermionic system is described by a single-particle self-energy that includes pairing-fluctuation effects in the superconducting state. The theory reduces to the ordinary BCS approximation in weak coupling and to the Bogoliubov approximation for the composite bosons in strong coupling. Several features of the single-particle spectral function are shown to compare favorably with experimental data for cuprate superconductors.     

Dynamical mass generation in QED_3 beyond the instantaneous approximation

In this paper, we investigate dynamical mass generation in(2+1)-dimensional quantum electrodynamics at finite temperature. Many studies are carried out within the instantaneous-exchange approximation, which ignores all but the zero-frequency component of the boson propagator and fermion self-energy function. We extend these studies by taking the retardation effects into consideration. In this paper, we get the explicit frequency n and momentum p dependence of the fermion self-energy function and identify the critical temperature for different fermion flavors in the chiral limit. Also, the phase diagram for spontaneous symmetry breaking in the theory is presented in T_c-N_f space. The results show that the chiral condensate is just one-tenth of the scale of previous results, and the chiral symmetry is restored at a smaller critical temperature.     

Superconducting properties of the attractive Hubbard model

A self-consistent set of equations for the one-electron self-energy in the ladder approximation is derived for the attractive Hubbard model in the superconducting state. The equations provide an extension of a T-matrix formalism recently used to study the effect of electron correlations on normal-state properties. An approximation to the set of equations is solved numerically in the intermediate coupling regime, and the one-particle spectral functions are found to have four peaks. This feature is traced back to a peak in the self-energy, which is related to the formation of real-space bound states. For comparison we extend the moment approach to the superconducting state and discuss the crossover from the weak (BCS) to the intermediate coupling regime from the perspective of single-particle spectral densities.     

All orders transport theory from the multiple scattering expansion of the self-energy: The central cuts

We use the full multiple scattering expansion of the retarded self-energy to obtain the gain and loss rates present in the Kadanoff-Baym relativistic transport equation. The rates we obtain include processes with any number of particles. As a first approximation, we only consider central cuts in the self-energies, but otherwise our results are general. We specialize to the case of scalar field theory to compare with lowest order results. The main application of this work is relativistic transport theory of very dense systems, such as the quark-gluon plasma or the early universe, where multi-particle interactions are important.     

Valence electron photoemission spectrum of semiconductors: ab initio description of multiple satellites

The experimental valence band photoemission spectrum of semiconductors exhibits multiple satellites that cannot be described by the GW approximation for the self-energy in the framework of many-body perturbation theory. Taking silicon as a prototypical example, we compare experimental high energy photoemission spectra with GW calculations and analyze the origin of the GW failure. We then propose an approximation to the functional differential equation that determines the exact one-body Green's function, whose solution has an exponential form. This yields a calculated spectrum, including cross sections, secondary electrons, and an estimate for extrinsic and interference effects, in excellent agreement with experiment. Our result can be recast as a dynamical vertex correction beyond GW, giving hints for further developments.     

One-Particle Spectral Function of Electrons in a Hot and Dense Plasma

A self-consistent determination of the spectral function and the self-energy of electrons in a hot and dense plasma is reported. The self-energy is determined within the approximation of the screened potential (GW approximation). The rigorous self-consistent calculation of the spectral function is compared with the quasi-particle approximation. Results are presented for the solar core plasma as well as for ICF plasmas. It is shown, that the quasi-particle concept is not an adequate concept for these plasmas. For the sake of comparison an effective quasi-particle picture is introduced.     

Quasi-particle and plasmaron properties in the electron gas

The self-energy function of the degenerate electron gas is studied in an approximation which uses the dielectric function proposed by Singwi, Tosi, Land and Sjölander, and neglects the corresponding vertex corrections. Two contributions to the self-energy are distinguished which arise from the plasmon pole and the particle-hole continuum respectively. Comparison of the results is made with the analogous approximation to the self-energy which uses the RPA dielectric function, and with a further, simplified approximation. Subsequently the properties of the usual quasi-particle and of the plasmaron are calculated. Nummerically, the most significant effect found is a 25% reduction of the plasmaron damping over the RPA result. For the usual quasiparticle the damping rate is found to be increased by some 10% and the spectral weight reduced by 6%.     

Ward identity and effective medium approximation for conductivity of liquid metals

The self-energy to define the ensemble average of a one-electron Green function for a disordered system is related to the vertex correction for the average of the product of two Green functions by the generalized optical theorem or by the so-called Ward identity. Using this relationship, we evaluate the conductivity of liquid metals both by the Ishida-Yomezawa approximation and by the effective medium approximation from the self-energy forms corresponding to respective approximations. The conductivity formulations thus obtained are shown to be identical with those derived from the diagram method.     

Generalization of the Foldy-Lax formula for the self-energy of a wave propagating in a disordered system of scatterers

We presesent an exact generalization of the Foldy-Lax formula for the self-energy of a wave propagating in a disordered system of identical spherical scatterers. The Foldy-Lax formula yields an expression for the self-energy valid to first order in the density of scatterers. Our exact formula allows a systematic calculation of corrections to this low-density approximation. The formula is based on a renormalized cluster expansion which was presented earlier.     

Excitonic effects and optical properties of passivated CdSe clusters

We calculate the optical properties of a series of passivated nonstoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local-density approximation, and by solving the Bethe-Salpeter equation for optical excitations with the GW approximation for the self-energy. We analyze the character of optical excitations leading to the first low-energy peak in the absorption cross section of these clusters. Within time-dependent density functional theory, we find that the lowest-energy excitation is mostly a single-level to single-level transition. In contrast, many-body methods predict a strong mixture of several different transitions, which is a signature of excitonic effects. The majority of the clusters have a series of dark transitions before the first bright transition. This may explain the long radiative lifetimes observed experimentally.     

Multiple scattering in random media

The paper is an application of a general microscopic approach to the theory of the average scattering matrix for a particle interacting with random scatterers. We present a detailed treatment for the case of uncorrelated positions of the scatterers. First, the general two-body additive approximation is used to truncate the hierarchy of correlation functions for fluctuations. It is shown that the self-energy is accurate through the fourth power of the individual scattering amplitude. Second, the hierarchy is terminated at the next stage. The self-energy is correct to the sixth power of the scattering amplitude.Work supported in part by the National Science Foundation under Contract No. NSF DMR 79-23213.     

Renormalization group approach to interacting fermion systems in the two-particle-irreducible formalism

We describe a new formulation of the functional renormalization group (RG) for interacting fermions within a Wilsonian momentum-shell approach. We show that the Luttinger-Ward functional is invariant under the RG transformation, and derive the infinite hierarchy of flow equations satisfied by the two-particle-irreducible (2PI) vertices. In the one-loop approximation, this hierarchy reduces to two equations that determine the self-energy and the 2PI two-particle vertex Φ⁽²⁾. Susceptibilities are calculated from the Bethe-Salpeter equation that relates them to Φ⁽²⁾. While the one-loop approximation breaks down at low energy in one-dimensional systems (for reasons that we discuss), it reproduces the exact results both in the normal and ordered phases in single-channel (i.e. mean-field) theories, as shown on the example of BCS theory. The possibility to continue the RG flow into broken-symmetry phases is an essential feature of the 2PI RG scheme and is due to the fact that the 2PI two-particle vertex, contrary to its 1PI counterpart, is not singular at a phase transition. Moreover, the normal phase RG equations can be directly used to derive the Ginzburg-Landau expansion of the thermodynamic potential near a phase transition. We discuss the implementation of the 2PI RG scheme to interacting fermion systems beyond the examples (one-dimensional systems and BCS superconductors) considered in this paper.     

Quasiparticle band gap of ZnO: high accuracy from the conventional G⁰W⁰ approach

Contrary to previous reports, we show that the conventional GW (the so-called G?W?) approximation can be used to calculate accurately the experimental band gap (～3.6 eV) of ZnO. The widely discussed underestimate of the quasiparticle gap of ZnO within the GW method is a result of an inadequate treatment of the semicore electrons and the slow and nonuniform convergence in the calculation of the Coulomb-hole self-energy in previous studies. In addition, an assumed small kinetic energy cutoff for the dielectric matrix may result in a false convergence behavior for the quasiparticle self-energy.     

Cluster treatment of disordered systems

We formulate a cluster approximation to treat disordered systems following closely the well-known CPA. In contrast to other cluster theories a minimum of assumptions provides a selfconsistent theory which retains translational invariance and determines the structure of the self-energy uniquely.     

Functional renormalization group beyond the static approximation and its application to the two-dimensional Hubbard model

While the functional renormalization group is a powerful theoretical method, the static approximation has been usually adopted in which the Matsubara frequency dependence of vertex functions is ignored. We propose a formalism beyond the static approximation with an efficient parameterization in the Matsubara frequency space for the vertex functions to incorporate the self-energy.     

Many-body theory of magnetization of Bloch electrons in the presence of spin-orbit interactions

We derive a theory of magnetization of an interacting electron system in the presence of a periodic potential, spin-orbit interaction and an applied magnetic field in the paramagnetic limits. Starting from a thermodynamic potential, which includes both the quasi-particle and correlation contributions, we show that modifications brought about by the electron-electron interactions for the magnetization in the quasi-particle approximation is precisely cancelled by the contributions due to electron correlations.This is in contrast to the explicit many-body effects seen in case of the magnetic susceptibility and the Knight-shift. The magnetization is expressed as a product of the spin-density and the effective g-factor, mainly due to the spin-orbit interaction. We show the importance of self-energy corrections on the single-particle energy spectrum by considering a variant of the Hubbard Hamiltonian in momentum space.     

强光场中电子系统与多光子的相互作用

在非相对论量子场论框架下,给出电子场和光子场相互作用时整个系统的哈密顿量H_tot,研究在强光场中非线性项即A²项的作用.电子系统用Fermi-Dirac统计的Schr?dinger量子波场描述.采用“自洽平均场”和“有效质量”近似,并基于位移谐振子的相干态方法,得到电子波光量子场算子函数的Lee-Low-Pines表式f(b⁺),再利用算子函数f(b⁺)对算子b+的微商公式,导出了相关理论计算公式,其中包括电子能量E< 关键词： 强光场 多光子 非线性光学