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The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
An extraordinary temperature dependence of the resonant Andreev reflection via discrete energy level in a normal-metal / quantum-dot / superconductor (N-QD-S) system is predicted theoretically by using Green function technique. The width of…
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is the DFT analog of state-averaged wavefunction-based (SA-WF) methods. In GOK-DFT, the state-averaged (so-called ensemble) exchange-correlation (xc) energy is described…
Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…
A process, involving the 7Be core excitation in the Coulomb breakup of 8B into p + 7Be has been investigated. From the experimental results recently obtained in RIKEN we have derived the mixing amplitude of the | 7Be(1/2-) X (1p_{3/2}); 2+>…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
We calculate numerically the quasiparticle effective mass (m*) renormalization as a function of temperature and electron density in two- and three-dimensional electron systems with long-range Coulomb interaction. In two dimensions, the…
Coulomb excitation is a standard method used to extract quadrupole excitation strengths of even-even nuclei. In typical analyses the reaction is assumed to be one-step, Coulomb only, and is treated within a semi-classical model. In this…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
We report a simulation of the metal-insulator transition in a model of a doped semiconductor that treats disorder and interactions on an equal footing. The model is analyzed using density functional theory. From a multi-fractal analysis of…
Exact exchange (EXX) Kohn-Sham calculations within an all-electron full-potential method are performed on a range of semiconductors and insulators (Ge, GaAs, CdS, Si, ZnS, C, BN, Ne, Ar, Kr and Xe). We find that the band-gaps are not as…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
A fully analytical approach based on the equation of motion technique to investigate the spectral properties and orbital occupations in an interacting double quantum dot in equilibrium is presented. By solving a linear system for the…
Macromolecules, when immersed in a polar solvent like water, become charged by a fixed surface charge density which is compensated by ``counter-ions'' moving out of the surface. Such classical particle systems exhibit poor screening…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact constraints, recovers the PBEsol (Perdew-Burke-Ernzerhof…
Recently synthesis of superheavy nuclei has been achieved in hot fusion reactions. A systematic theoretical calculation of alpha decay half-lives in this region of the periodic system, may be useful in the identification of new nuclei in…
The importance of a Coulomb correction to the formalism proposed by Albergo et al. for determining the temperatures of nuclear systems at break-up and the ensities of free nucleon gases is discussed. While the proposed correction has no…
We present a detailed investigation of the electronic structure and bonding characteristics of hydrogen-based molecular systems (\ch{H2+}, \ch{H2}, \ch{H2-}) using the Exact Diagonalization Ab Initio (EDABI) approach within the framework of…