Related papers: Calculation of valence electron momentum densities…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
The structural and elastic properties as well as phonon-dispersion relations of the Heusler-type alloys Fe$_2$VAl and Fe$_2$VGa are computed using density-functional and density-functional perturbation theory within the generalized-gradient…
We have examined cobalt based valence tautomer molecules such as Co(SQ)$_2$(phen) using density functional theory (DFT) and variational configuration interaction (VCI) approaches based upon a model Hamiltonian. Our DFT results extend…
Using state-of-the-art many-body calculations based on the `GW plus cumulant' approach, we show that electron-plasmon interactions lead to the emergence of plasmonic polaron bands in the band structures of common semiconductors. Using…
We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector…
We develop a technique based on density functional theory and the projector augmented wave method in order to obtain the x-ray absorption cross section at a general edge, both in the electric dipole and quadrupole approximations. The method…
A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…
We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both…
The electron-phonon coupling strength in the spin-split valence band maximum of single-layer MoS$_2$ is studied using angle-resolved photoemission spectroscopy and density functional theory-based calculations. Values of the electron-phonon…
Available laser technology is opening the possibility of testing QED experimentally in the so-called strong-field regime. This calls for developing theoretical tools to investigate strong-field QED processes in electromagnetic fields of…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
We present a high energy-resolution inelastic x-ray scattering investigation of the soft phonon mode in the charge-density-wave system TbTe$_3$. We analyze our data based on lattice dynamical calculations using…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
In this work the complete valence-band structure of the molybdenum dichalcogenides MoS_2, MoSe_2, and alpha-MoTe_2 is presented and discussed in comparison. The valence bands have been studied using both angle-resolved photoelectron…
In their simplest form, bulk acoustic wave (BAW) devices consist of a piezoelectric crystal between two electrodes that transduce the material's vibrations into electrical signals. They are adopted in frequency control and metrology, with…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion…