相关论文: Self-consistency and vertex corrections beyond the…

The family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this,…

Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…

There is presently a great interest in studying static and dynamic properties of highly charged ions that can be produced in large particle accelerators, like that at GSI in Darmstadt. To perform corresponding theoretical calculations with…

Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter…

The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT)…

We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…

We present a systematic study of vertex corrections in the homogeneous electron gas at metallic densities. The vertex diagrams are built using a recently proposed positive-definite diagrammatic expansion for the spectral function. The…

We investigate the lifetime of {\it d} holes in copper within a {\it first--principle} $GW$ approximation. At the $G_0W_0$ level the lifetime of the topmost {\it d} bands are in agreement with the experimental results and are four times…

We confirm recently proposed theorems for the structure of next-to-soft corrections in gauge and gravity theories using diagrammatic techniques, first developed for use in QCD phenomenology. Our aim is to provide a useful alternative…

We compute the general expression of the one-loop vertex correction in an arbitrary plane-wave background field for the case of two on-shell external electrons and an off-shell external photon. The properties of the vertex corrections under…

For molecules and solids, we developed efficient MPI-parallel algorithms for evaluating the second-order exchange term with bare, statically screened, and dynamically screened interactions. We employ the resulting term in a fully…

A quasiparticle band structure of a single layer 2H-NbSe$_2$ is reported by using first-principles $GW$ calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape…

Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding.…

Motivated by approximation Bayesian computation using mean-field variational approximation and the computation of equilibrium in multi-species systems with cross-interaction, this paper investigates the composite geodesically convex…

Superconductors are often discussed in the mean-field approximation that breaks $U(1)$ symmetry. Since the $U(1)$ symmetry underlies the charge conservation, naive application of response theory sometimes gives results that are not…

During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides,…

We analyse the accuracy of the approximate WKB quantization for the case of general one-dimensional quartic potential. In particular, we are interested in the validity of semiclassically predicted energy eigenvalues when approaching the…

We present a quasiparticle self-consistent $GW$ (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency analytic continuation GW scheme with Brillouin zone sampling…

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.…

For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…