Related papers: Calculation of valence electron momentum densities…
We report high-resolution Compton profiles (CP's) of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density…
By carefully choosing parameters and including more semi-core orbitals as valence electrons, we have constructed a high quality projected augmented wave (PAW) dataset that yields results comparable to existing full-potential linearized…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
The contribution of the valence electrons to the Compton profiles of the alkali metals is calculated using density functional theory. We show that the Compton profiles can be modeled by a $q-$Gaussian distribution, which is characterized by…
The ground-state many-body electron momentum density, which can be probed by x-ray Compton scattering, holds insights into the electronic structure of materials. Comparisons between the measured so-called Compton profiles and the…
Electronic and magnetic structure of $(100)$ films of K and Cs are calculated within the plane-wave projector augmented wave (PAW) formalism of the density functional theory (DFT) using both local spin density approximation (LSDA) and the…
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…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
Plasma wakefield accelerators (PWA), such as AWAKE, require homogenous high-density plasmas. The Madison AWAKE Prototype (MAP) has been built to create a uniform argon plasma in the $10^{20}\,\mathrm{m^{-3}}$ density range using helicon…
Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic…
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…
The combination of two-dimensional materials into heterostructures offers new opportunities for the design of optoelectronic devices with tunable properties. However, computing electronic and optical properties of such systems using…
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful…
We have carried out first principles all-electron calculations of the (001)-projected 2D electron momentum density and the directional Compton profiles along the [100], [001] and [110] directions in the Fe-based superconductor LaOFeAs…
A versatile method for angle-resolved photoemission spectra (ARPES) calculations is reported within the one-step model of photoemission. The initial states are obtained from a repeated-slab calculation using the projector-augmented wave…
We compute the Compton profile of Ni using the Local Density Approximation of Density Functional Theory supplemented with electronic correlations treated at different levels. The total/magnetic Compton profiles show not only quantitative…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…