Related papers: Calculation of valence electron momentum densities…
Projected momentum distributions of electrons, i.e. Compton profiles above the topmost atomic layer have recently become experimentally accessible by kinetic electron emission in grazing-incidence scattering of atoms at atomically flat…
The interaction of electrons with crystal lattice vibrations (phonons) and collective charge-density fluctuations (plasmons) influences profoundly the spectral properties of solids revealed by photoemission spectroscopy experiments.…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
The spectral properties, momentum dispersion, and broadening of bulk plasmonic excitations of 26 elemental metals are studied from first principles calculations in the random-phase approximation. Spectral band structures are constructed…
This paper presents an extension of the recently introduced planewave density interpolation (PWDI) method to the electric field integral equation (EFIE) formulation of problems of scattering and radiation by perfect electric conducting…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach,…
A measurement is presented of elastic deeply virtual Compton scattering \gamma* p \to \gamma p made using e^+ p collision data corresponding to a luminosity of 46.5 pb^{-1}, taken with the H1 detector at HERA. The cross section is measured…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
The electronic energy band spectra of the alkali metal chalcogenides M$_2$A (M: Li, Na, K, Rb; A: O, S, Se, Te) have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Kohn-Sham…
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…
We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation in the real-space GPAW code provides a complementary basis…
We present a broadly applicable in situ method for profiling ion beams using electrostatic deflectors and a Faraday cup. By deconvolving the detector geometry from the resulting current profiles, spatially resolved absolute current density…
We present a novel technique for enhancing Fermi surface (FS) signatures in the 2D distribution obtained after the 3D momentum density in a crystal is projected along a specific direction in momentum space. These results are useful for…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
Two-dimensional (2D) materials that exhibit charge density waves (CDWs) have generated many research endeavors in the hopes of employing their exotic properties for various quantum-based technologies. Early investigations surrounding CDWs…
There is a growing interest in reconstructing the density matrix of photoelectron wavepackets, in particular in complex systems where decoherence can be introduced either by a partial measurement of the system or through coupling with a…
EPW (Electron-Phonon coupling using Wannier functions) is a program written in FORTRAN90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally-localized Wannier…