Related papers: Double hybrid density-functional theory using the …
In this work, we investigate the thermal quantum correlations in two coupled double semiconductor charge qubits. This is carried out by deriving analytical expressions for both the thermal concurrence and the correlated coherence. We study,…
The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy functional can be designed, offering versatile choices to…
We analyze the combined effect of the long range Coulomb (LRC) interaction and of surface energy on first order density-driven phase transitions in the presence of a compensating rigid background. We study mixed states formed by regions of…
In this study, we explore mixed-dimensional Thermo-Hydro-Mechanical (THM) models in fractured porous media accounting for Coulomb frictional contact at matrix fracture interfaces. The simulation of such models plays an important role in…
In this paper, we presented an approximate analytical treatment of the Coulomb plus logarithmic potential using perturbation theory to investigate the mass spectra of bottomonium and charmonium mesons for the low-order quantum states. The…
An approach is proposed to calculate the direct reaction (DR) and fusion probabilities for heavy ion collisions at near-Coulomb-barrier energies as functions of the distance of closest approach D within the framework of the optical model…
A theory describing above-threshold ionization of atoms and ions in a strong electromagnetic field is presented. It is based on the widely known strong field approximation and incorporates the Coulomb interaction between the photoelectron…
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…
In strong laser-atom interactions, the Coulomb potential can affect the trajectories of rescattering electron in high-order harmonic generation (HHG). Here, by constructing a semi-analytical Coulomb-included model and comparing it with…
We extend our approach based on the second order perturbation theory in the Coulomb interaction recently developed for quantum dots coupled to superconducting leads to the superconducting double quantum dot setups. Using our perturbative…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
We use a mean-field (Hartree-like) approach to study the conductance of a strongly localized electron system in two dimensions. We find a crossover between a regime where Coulomb interactions modify the conductance significantly to a regime…
Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radical cation (H2O)2+ into the correct…
In this work we use the heavy-quark-light-diquark picture to study the semileptonic decay $\Lambda_b \to \Lambda_c+l+\bar{\nu}_l$ in the so-called hybrid scheme. Namely, we apply the heavy quark effective theory (HQET) for larger $q^2$…
LDA+DMFT (Local Density Approximation combined with Dynamical Mean-Field Theory) computation scheme has been used to calculate spectral properties of LaFeAsO -- the parent compound for new high-T$_c$ iron oxypnictides. Coulomb repulsion $U$…
We determine the interaction potential of a solitonic dipole in the singlet state, modeled as an SU(2) field, using improved lattice simulations of two stationary solitons at varying separations. The potential is extracted from the energy…
We derive formulas for the Coulomb matrix within the full-potential linearized augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient in implementations of many-body perturbation theory, such as the Hartree-Fock and…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
The Dirac equation for the Coulomb problem is restated by incorporating a nonlinear effective interaction into the Dirac Hamiltonian: one keeps the $1/r$ dependence for the Coulomb field, but the coupling constant is modified by a factor…
We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are periodic only in one dimension. The technique consists in…