Related papers: Cubic-scaling all-electron GW calculations with a …
Group IB metal halides (CuX and AgX, X=Cl, Br and I) are widely used in optoelectronic devices and photochemical catalysis due to their appropriate optical and electronic properties. First-principles calculations have confronted…
This study examines how the GW approximation, one of the techniques covered by Green's functions and on many-body approximations (GFMBA), fares compared to the treatment of the Hubbard model solved using an exact diagonalization (ED)…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
We present a general analytical formalism to determine the energy spectrum of a quantum particle in a cubic lattice subject to translationally invariant commensurate magnetic fluxes and in the presence of a general space-independent…
Efficient methods for describing non abelian charges in worldline approaches to QFT are useful to simplify calculations and address structural properties, as for example color/kinematics relations. Here we analyze in detail a method for…
Recently, the $GW$ approach has emerged as a valuable tool for computing deep core-level binding energies as measured in X-ray photoemission spectroscopy. However, $GW$ fails to accurately predict shake-up satellite features, which arise…
For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle self-consistent GW (qsGW), partially self-consistent GW0…
We explains the shifted COCG method which can solve a series of the linear equations generated by numbers of scaler shifts, without time consuming matrix-vector operations, except at the only one reference energy. This is a family of the CG…
In recent years, the $GW$ method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and numerically stable approach to compute the…
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…
This contribution investigates the connection between isogeometric analysis and integral equation methods for full-wave electromagnetic problems up to the low-frequency limit. The proposed spline-based integral equation method allows for an…
We formulate a three-dimensional semi-classical model to address triple and double ionization in three-electron atoms driven by intense infrared laser pulses. During time propagation, our model fully accounts for the Coulomb singularities,…
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and…
The performance of many-body perturbation theory for calculating ground-state properties is investigated. We present fully numerical results for the electron gas in three and two dimensions in the framework of the GW approximation. The…
We present a 48-element programmable phase plate for coherent electron waves produced by a combination of photolithography and focused ion beam. This brings the highly successful concept of wavefront shaping from light optics into the realm…
Complex Gaussian basis sets are optimized to accurately represent continuum radial wavefunctions over the whole space. First, attention is put on the technical ability of the optimization method to get more flexible series of Gaussian…
In this paper, we present an energy-preserving exponentially integrable numerical method for stochastic wave equation with cubic nonlinearity and additive noise. We first apply the spectral Galerkin method to discretizing the original…
A new repeated-slab calculation method is developed to simulate the electronic structures of charged surfaces by arranging density-variable charged sheets in vacuum regions to realize a constant potential on the charged sheets and maintain…