相关论文: Transferable relativistic Dirac-Slater pseudopoten…

We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…

Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…

The problem of the harmonic oscillator with a centrally located delta function potential can be exactly solved in one dimension where the eigenfunctions are expressed as superpositions of the Hermite polynomials or as confluent…

The shifted-i expansion technique (SLET) is extended to solve for Dirac particle trapped in spherically symmetric scalar and/or 4-vector potentials. A parameter {\lambda}=0,1 is introduced in such a way that one can obtain the Klein-Gordon…

The pseudoperturbative shifted-l expansion technique (PSLET) is introduced to determine nodeless states of the 2D Schrodinger equation with an arbitrary cylindrically symmetric potentials. Exact energy eigenvalues and eigenfunctions for the…

We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…

Bound states of hyperbolic potential is investigated by means of a generalized pseudospectral method. Significantly improved eigenvalues, eigenfunctions are obtained efficiently for arbitrary $n, \ell$ quantum states by solving the relevant…

A novel analytically solvable deformed Woods-Saxon potential is investigated by means of the Supersymmetric Quantum Mechanics. Hamiltonian hierarchy method and the shape invariance property are used in the calculations. The energy levels…

Exact solution of the Dirac equation for a special form of the Woods-Saxon potential is obtained for the s-states. The energy eigenvalues and two-component spinor wave functions are derived by using a systematical method which is called as…

We establish a set of exact sum rules that relate the interatomic force constants to the frequency-dependent electromagnetic susceptibility of a solid or molecule, thereby generalizing the long-established principles of rototranslational…

An application of the new formulation of the eigenchannel method [R. Szmytkowski, Ann. Phys. (N.Y.) {\bf 311}, 503 (2004)] to quantum scattering of Dirac particles from non-local separable potentials is presented. Eigenchannel vectors,…

The Dirac equation is exactly solved for a pseudoscalar linear plus Coulomb-like potential in a two-dimensional world. This sort of potential gives rise to an effective quadratic plus inversely quadratic potential in a Sturm-Liouville…

A relativistic description of the structure of heavy alkali atoms and alkali-like ions using S-spinors and L-spinors has been developed. The core wavefunction is defined by a Dirac-Fock calculation using an S-spinors basis. The S-spinor…

We introduce a method for constructing Darboux (or supersymmetric) pairs of pseudoscalar and scalar Dirac potentials that are associated with exceptional orthogonal polynomials. Properties of the transformed potentials and regularity…

In this work, a spin $\frac 12$ relativistic particle described by a generalized potential containing both the Coulomb potential and a Lorentz scalar potential in Dirac equation is investigated in terms of the generalized ladder operators…

By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two- and four-component spinor wave functions, and Slater spinor orbitals…

We open out one of incorrect solutions of the Driac equation in the Coulomb field given in a published paper. By introducing a transformation of function, the paper transformed the original radial first-order Dirac-Coulomb equation into two…

Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and…

In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…