Related papers: Calculation of valence electron momentum densities…
We report on all-optical generation and detection of high-frequency (up to about 30 GHz) surface acoustic waves (SAWs) in GaAs/AlGaAs heterostructures with short-period Au gratings on top. A highly sensitive method for SAW detection is…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
Research in non-perturbative QED in strong-field backgrounds has gained interest in recent years, due to advances in high-intensity laser technologies that make extreme fields accessible in the laboratory. One key signature of strong-field…
A high altitude nuclear electromagnetic pulse (EMP) with a peak field intensity of 5 x 10^4 V/m carries momentum that results in a retarding force on the average Compton electron (radiating coherently to produce the waveform) with magnitude…
It is demonstrated that the signatures of the Hubbard Model in the strongly interacting regime can be simulated by modifying the screening in the limit of zero wavevector in Projector-Augmented Wave GW calculations for systems without…
We report results on the ab-initio study of the mechanical, electronic and structural properties of the iron Pnictide compound CaFe_2 As_2 at zero pressure. Ground State energy computation was done within the Density Functional Theory (DFT)…
Early data on $K^-$ induced reactions off protons are collected and used in a coupled-channel partial wave analysis (PWA). Data which had been published in the form of Legendre coefficients are included in the PWA. In a {\it primary} fit…
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…
We investigate induced Compton scattering of a circularly polarized Alfv\'en wave propagating in a magnetized electron-positron pair plasma using one-dimensional Particle-in-Cell (PIC) simulations. In this system, two distinct modes of…
We studied the structural and the electronic properties of small Mo clusters (n = 2 ~ 8) via projector augmented wave pseudopotential calculations using plane wave basis functions. Our results show that the 4s- and 4p-semicore states play…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
Simple formulas for optimization of VUV and X-ray SASE FELs are presented. The FEL gain length and the optimal beta-function are explicitly expressed in terms of the electron beam and undulator parameters. The FEL saturation length is…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…
We computed the Compton profile of solid and liquid lithium using quantum Monte Carlo (QMC) and compared with recent experimental measurements obtaining good agreement. Importantly, we find it crucial to account for proper core-valence…
A reconstruction technique based on the solution of the Radon transform in terms of Jacobi polynomials is used to obtain the 3D electron momentum density rho(p) from nine high-resolution Compton profiles (CPs) for a Cu0.9Al0.1 disordered…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
We present a longitudinal electrical conductivity calculation method for disordered alloys applicable from a wide range of density functional theory (DFT) codes based on the first-principles Wannier-based coherent potential approximation…
In this paper we examine the effects of varying several experimental parameters in the Kane quantum computer architecture: A-gate voltage, the qubit depth below the silicon oxide barrier, and the back gate depth to explore how these…