Related papers: Four center integrals for Coulomb interactions in …

The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…

The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…

We calculate the effective Coulomb interactions between holes in dimers of the organic molecule BEDT-TTF in vacuo. We use density functional theory (DFT) to parameterise Hubbard models for beta and kappa phase organic charge transfer salts.…

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

The oscillator parameter in nuclei is refitted to reproduce the available charge radius data. As an important improvement, we include the Coulomb term evaluated within the assumption of a uniformly charged sphere, and take into account the…

We present exact Hartree-Fock-Bogoliubov calculations with the finite range density dependent Gogny force using a triaxial basis. For the first time, all contributions to the Pairing and Fock Fields arising from the Gogny and Coulomb…

We calculate numerically the spectrum of disordered electrons in the lowest Landau level at filling factor 1/5 using the self-consistent Hartree-Fock approximation for systems containing up to 400 flux quanta. Special attention is paid to…

We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…

Zone-center phonon frequencies of polar lattices are calculated for uniaxial crystals from the symmetry arguments. Long-range Coulomb forces and crystal anisotropy are explicitly taken into account. Free-carrier contributions into a…

We investigate the behavior of disordered interacting electrons in the insulating regime. Our study is based on the quantum Coulomb glass model which is obtained from the classical Coulomb glass by adding hopping matrix elements between…

We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…

We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…

We describe a method of solving the nuclear Skyrme-Hartree-Fock problem by using a deformed Cartesian harmonic oscillator basis. The complete list of expressions required to calculate local densities, total energy, and self-consistent…

In this work the semiclassical model of pure Coulomb excitation was applied to the breakup of 15,17,19C. The ground state wave functions were calculated in the particle-rotor model including core excitation. The importance of interference…

The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…

Nucleus-nucleus interaction potentials in heavy-ion fusion reactions are extracted from the microscopic time-dependent Hartree-Fock theory. When the center-of-mass energy is much higher than the Coulomb barrier energy, extracted potentials…

Inter-Landau-level transitions in the bilayer graphene at high perpendicular magnetic field at the filling-factor v<<1 have been studied. The next-nearest-neighbor transitions, energy difference between dimer and non-dimer sites and layer…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

The method of screening and renormalization is used to include the Coulomb interaction between the charged particles in the momentum-space description of three- and four-body nuclear reactions. The necessity for the renormalization of the…

Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…