Related papers: Re-examining the electronic structure of germanium…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
We investigate the effect of anomalous gamma-W-W couplings in e-gamma --> nu W through the angular and energy spectrum of the secondary leptons. Within the narrow-width approximation, a semi-analytical study of the secondary lepton…
The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical…
GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…
Recently in the Wien2k code, the modified Becke-Johnson potential (mBJLDA) was implemented. As the authors [{\em Phys.Rev.Lett.} 102, 226401 (2009)] point, this potential reproduces the band gap of semiconductors with improved accuracy. In…
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…
This study proposes a new method for predicting the crystal-melt interfacial free energy ($\gamma$) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on…
Germanium (Ge) has emerged as a contender for scalable solid-state spin qubits. This interest stems from the numerous attractive properties of hole spin in Ge low-dimensional systems and their compatibility with the standards of silicon…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…
In this work we develop and implement a method for calculation of the Bethe logarithm for many-electron atoms. This quantity is required to evaluate the leading-order quantum electrodynamics correction to the energy and properties of atomic…
Rutile GeO$_2$ is a visible and near-ultraviolet-transparent oxide that has not been explored for semiconducting applications in electronic and optoelectronic devices. We investigate the electronic and optical properties of rutile GeO$_2$…
We investigate the dynamical self-energy corrections of the electron-hole plasma due to electron-electron and electron-phonon interactions at the band edges of a quasi-one dimensional (1D) photoexcited electron-hole plasma. The…
We study the electroweak phase transition dynamics with a three-dimensional standard model effective field theory under a gauge-invariant approach. We observe that, at the two-loop level, the phase transition parameters obtained with the…
The electric structure of twisted bilayer GeSe, which shows a rectangular moir\'{e} pattern, is analyzed using a $\bm{k}\cdot\bm{p}$ type effective continuum model. The effective model is constructed on the basis of the the local…
A systematic review is made for the AA-, AB- and ABC-stacked graphites. The generalized tight-binding model, accompanied with the effective-mass approximation and the Kubo formula, is developed to investigate electronic and optical…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…
We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
The Generalized Eigenvalue Problem (GEVP) has been used extensively in the past in order to reliably extract energy levels from time-dependent Euclidean correlators calculated in Lattice QCD. We propose a formulation of the GEVP in…