相关论文: Performance of local orbital basis sets in the sel…
e have calculated the spin-orbit (SO) splitting $\Delta_{SO}=\epsilon (\Gamma_{8v}) - \epsilon (\Gamma_{7v})$ for all diamond-like group IV and zinc-blende group III-V, II-VI, and I-VII semiconductors using the full potential linearized…
The pseudopotential method is used to derive electron hole structures in a suprathermal plasma having a regularized $\kappa$ probability distribution function background. The regularized character allows the exploration of small $\kappa$…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
Recent developments in the design of magnetic confinement fusion devices have allowed the construction of exceptionally optimized stellarator configurations. The near-axis expansion in particular has proven to enable the construction of…
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified version of a recently developed finite element program,…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
We present an approach to accelerate real-space electronic structure methods several fold, without loss of accuracy, by reducing the dimension of the discrete eigenproblem that must be solved. To accomplish this, we construct an efficient,…
We develop an improved version of the stochastic semigroup approach to study the edge of $\beta$-ensembles pioneered by Gorin and Shkolnikov, and later extended to rank-one additive perturbations by the author and Shkolnikov. Our method is…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a…
The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects…
Optical properties of materials related to light absorption and scattering are explained by the excitation of electrons. The Bethe-Salpeter equation is the state-of-the-art approach to describe these processes from first principles (ab…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and empty orbitals is taken into account by means of random phase…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
In pseudo integrable systems diffractive scattering caused by wedges and impurities can be described within the framework of Geometric Theory of Diffraction (GDT) in a way similar to the one used in the Periodic Orbit Theory of Diffraction…
From a structural point of view, plasmonic nanoparticles are always at least two-layer structures with a dielectric layer of stabilizing, targeting, fluorescent, Raman, or other functional molecules. To optimize the optical properties of…
In the papers dealing with derivation and applications of operational matrices of Bernstein polynomials, a basis transformation, commonly a transformation to power basis, is used. The main disadvantage of this method is that the…