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Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
There is an increasing interest in quantifying the predictive power in nuclear structure calculations. We discuss how both experimental and systematic errors at the NN-level can be used to estimate the theoretical uncertainties by rather…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
Optical properties of multilayer semi-conductor nano-emitters are crucially dependent on the relative energy levelsof their different components. For core/shell quantum dots, the relative energy difference between conduction bandedge of…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
The luminescence of fifteen representative Eu$^{2+}$-doped phosphors used for white-LED and scintillation applications is studied through a Constrained Density Functional Theory. Transition energies and Stokes shift are deduced from…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Guiding by the relativistic local density approximation, we explore a phenomenological formula for the coupling strength of Coulomb field to take into account the Coulomb exchange term effectively in the relativistic Hartree approximation.…
The electronic thermal conductivity of iron at Earth's core conditions is an extremely important physical property in geophysics field. However, the exact value of electronic thermal conductivity of iron under extreme pressure and…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
A model for the collisional stopping of ions on free electrons in warm dense matter is developed and explored. It is based on plasma kinetic theory, but with modifications to address the warm dense matter regime. Specifically, it uses the…
A relationship between the Coulomb inclusive break-up probability and the radiative capture reaction rate for weakly-bound three-body systems is established. This direct link provides a robust procedure to estimate the reaction rate for…
We derive a closed expression for the finite-temperature conductance of a Coulomb-blockade quantum dot in the presence of an exchange interaction and a parallel magnetic field. Parallel-field dependence of Coulomb-blockade peak position has…
The degree of ionization of a nondegenerate two-dimensional electron-hole plasma is calculated using the modified law of mass action, which takes into account all bound and unbound states in a screened Coulomb potential. Application of the…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
In a theoretical approach, the complete and incomplete fusions are investigated by considering the $^8$Li+$^{208}$Pb reaction. By decreasing the projectile ground-state binding energy $\varepsilon_b$ from its known experimental value, the…
More than a century after discovery, the theory of conventional superconductivity remains incomplete. While the importance of electron-phonon coupling is understood, a controlled first-principles treatment of Coulomb interaction is lacking.…