Related papers: Exploring positron characteristics utilizing two n…
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…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
We present a code implementing the linearized self-consistent quasiparticle GW method (scQPGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing…
We evaluate the zero-point renormalization (ZPR) due to electron-phonon interactions of 28 solids using the projector-augmented-wave (PAW) method. The calculations cover diamond, many zincblende semiconductors, rock-salt and wurtzite…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Electron tomography is a technique used in both materials science and structural biology to image features well below optical resolution limit. In this work, we present a new algorithm for reconstructing the three-dimensional(3D)…
We study the effects of including a nonzero positron-to-electron fraction in emitting plasma on the polarized SEDs and sub-millimeter images of jet and accretion flow models for near-horizon emission from M87* and Sgr A*. For M87*, we…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
We introduce and apply a methodology based on dynamic time warping (DTW) to compare the whole set of gamma-ray light curves reported in the Third Fermi-Large Area Telescope Pulsar Catalogue. Our method allows us to quantitatively measure…
Lifetimes in the yrast bands of the nuclei $^{182,186}$Pt have been measured using the Doppler-shift Recoil Distance technique. The results in both cases {\em viz.} a sharp increase in B(E2) values at very low spins, may be interpreted as…
Positron Annihilation Lifetime Spectroscopy (PALS) allows examining structure of materials in nano and sub-nanometer scale. This technique is based on the lifetime and intensity of ortho-positronium atoms in free volumes of given…
Incorrect choice of measuring geometry and signal discrimination thresholds for the BaF2 PAL spectrometer can lead to a significant distortion in the measured spectrum of positron lifetime. The contribution of the distorted events for…
The presence of tumor hypoxia is known to correlate with poor patient prognosis. Measurement of tissue oxygen concentration can be challenging, but recent advancements using positron annihilation lifetime spectroscopy (PALS) in…
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in real space and exploits their closed-form Fourier transforms to…
The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…