Related papers: Calculation of valence electron momentum densities…
We present calculations of the energy, pair correlation function (PCF), static structure factor (SSF), and momentum density (MD) for the one-dimensional electron gas using the quantum Monte Carlo method. We are able to resolve peaks in the…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
Results are presented of a fully ab-initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized…
A measurement is presented of elastic Deeply Virtual Compton Scattering e^+ + p -> e^+ + photon + p at HERA using data taken with the H1 detector. The cross section is measured as a function of the photon virtuality, Q^2, and the invariant…
We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent''…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…
The $\vartheta$-MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the orbital-dependent kinetic-energy density or…
The physics of the electronic excitation in semiconductors induced by sub-GeV dark matter (DM) have been extensively discussed in literature, under the framework of the standard plane wave (PW) and pseudopotential calculation scheme. In…
Since the earliest implementations of the various GW approximations and cumulant expansion in the calculations of quasiparticle propagators and spectra, several attempts have been made to combine the advantageous properties and results of…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
The experimental - calculated method is proposed to determine the full energy peak efficiency (FEPE) of detectors {\epsilon}(E) in case a measurement of the large-volume samples. Water is used as standard absorber in which the linear…
We assess the performance of Tao-Mo semilocal exchange correlation (TM) functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using projector-augmented-wave method with the plane wave basis set in Vienna ab initio simulation…
A new method for measuring \ngr cross sections aiming at enhanced signal-to-background ratio is presented. This new approach is based on the combination of the pulse-height weighting technique with a total energy detection system that…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
Charge density wave (CDW) correlations are prevalent in all copper-oxide superconductors. While CDWs in conventional metals are driven by coupling between lattice vibrations and electrons, the role of the electron-phonon coupling (EPC) in…
A complete understanding of jet dynamics is greatly enabled by accurate separation of the acoustically efficient wavepackets from their higher-energy convecting turbulent counterparts. Recent developments using Momentum Potential Theory…
We present Fourier-space based methods to calculate the electronic structure of wurtzite quantum dot systems with continuous alloy profiles. We incorporate spatially varying elastic and dielectric constants in strain and piezoelectric…
We study the metal-insulator transition in a very general two-channel transport model, where charge carriers are coupled to a correlated background medium. The fluctuations of the background were described as bosonic excitations, having the…
Two-dimensional angular correlation of annihilation radiation (2D-ACAR) and Compton scattering are both powerful techniques to investigate the bulk electronic structure of crystalline solids through the momentum density of the electrons.…
The complex valence band structure of bulk cuprous oxide necessitates going beyond the parabolic approximation to precisely estimate exciton binding energies. The same is true for excitons in cuprous oxide quantum wells, for which many…