Related papers: Core level binding energies in solids from first-p…
The method of intermediate-energy Coulomb excitation has been widely used to determine absolute B(E2; 0+ -> 2+) quadrupole excitation strengths in exotic nuclei with even numbers of protons and neutrons. Transition rates measured with…
Within the pure Coulomb breakup mechanism, we investigate the one-neutron removal reaction of the type A(a,b$\gamma$)X with $^{11}$Be and $^{19}$C projectiles on a heavy target nucleus $^{208}$Pb at the beam energy of 60 MeV/nucleon. Our…
We present an accurate approach to compute X-ray photoelectron spectra based on the $GW$ Green's function method, that overcomes shortcomings of common density functional theory approaches. $GW$ has become a popular tool to compute valence…
The zero temperature core-level photoemission spectrum is studied across the metal to Mott insulator transition using dynamical mean-field theory and Wilson's numerical renormalization group. An asymmetric power-law divergence is obtained…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
We have calculated the exchange-energy contribution to the total energy of quasi-two-dimensional hole systems realized by a hard-wall quantum-well confinement of valence-band states in typical semiconductors. The magnitude of the exchange…
The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method permits calculations of core electron binding energies in materials and molecules at a modest computational cost. However, it has been reported that whilst this method works well for…
A new relativistic method for calculation of positron binding to atoms is presented. The method combines a configuration interaction treatment of the valence electron and the positron with a many-body perturbation theory description of…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
In time-dependent density-functional theory, a family of exchange-correlation kernels, known as long-range-corrected (LRC) kernels, have shown promise in the calculation of excitonic effects in solids. We perform a systematic assessment of…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structure of both the ground state and the core-ionised states are…
Finite temperature field theory is used to calculate the correction to the mass of the electron in plasma with finite temperature and arbitrary chemical potential, and the results are applied to the core regions of type II supernovae (SNe).…
The longitudinal Coulomb C0, C2 and C4 form factors with core-polarization effects have been studied using shell model calculations for 3/2$^+_1$ state with excitation energy of 1.069 MeV, 5/2$^+_2$ state with excitation energy of 2.706 MeV…
Coulomb displacement energies of $T=1/2$ mirror nuclei have been studied via a series of high-precision $Q_\mathrm{EC}$-value measurements with the double Penning trap mass spectrometer JYFLTRAP. Most recently, the $Q_\mathrm{EC}$ values of…
The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exchange and correlation can be defined by an exchange or…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. For the first time, infinite basis corrections to binding energies…
We present a multilateral theoretical study of bound polarons in oxide compounds MgO and \alpha-Al_2O_3 (corundum). A continuum theory at arbitrary electron-phonon coupling is used for calculation of the energies of thermal dissociation,…