相关论文: Transferable relativistic Dirac-Slater pseudopoten…
We consider the self-adjoint operator $H=H_0+V$, where $H_0$ is the free semi-classical Dirac operator on $R^3$. We suppose that the smooth matrix-valued potential $V=O(<x>^{-\delta}), \delta>0,$ has an analytic continuation in a complex…
The study of effective potential for the scalar Lee-Wick pseudo-electrodynamics in one-loop is presented in this letter. The planar and non-local Lee-Wick pseudo-electrodynamics is so coupled to a complex scalar field sector in 1+2…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
We apply the asymptotic iteration method (AIM) to obtain the solutions of Schrodinger equation in the presence of Poschl-Teller (PT) potential. We also obtain the solutions of Dirac equation for the same potential under the condition of…
We introduce a Dirac equation which reproduces the usual radial sextic oscillator potential in the non-relativistic limit. We determine its energy spectrum in the presence of the magnetic field. It is shown that the equation is solved in…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
The exact Dirac equation for the energy-dependent Coulomb (EDC) potential including a Coulomb-like tensor (CLT) potential has been studied in the presence of spin and pseudospin (p-spin) symmetries with arbitrary spin-orbit quantum number…
Covergent eigensolutions of the Dirac Equation for a relativistic electron in an external Coulomb potential are obtained using the Lanczos Algorithm. A tri-diagonal matrix representation of the Dirac Hamiltonian operator is constructed…
Approximate bound state solutions of the Dirac equation with the Hulth\'en plus a new generalized ring-shaped (RS) potential are obtained for any arbitrary -state. The energy eigenvalue equation and the corresponding two-component wave…
Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the -component relativistic tensor…
We study the three-dimensional Dirac and Klein-Gordon equations with scalar and vector potentials of equal magnitudes as an attempt to give a proper physical interpretation of this class of problems which has recently been accumulating…
We construct a tridiagonal matrix representation for the three dimensions Dirac-Coulomb Hamiltonian that provides for a simple and straightforward relativistic extension of the complex scaling method. Besides the Coulomb interaction,…
We analyze transition potentials $(V(r) \stackrel{r\sim 0}{\rightarrow} {\alpha r^{-2}})$ in non-relativistic quantum mechanics using the techniques of supersymmetry. For the range $-1/4 < \alpha < 3/4$, the eigenvalue problem becomes…
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…
We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation preserves in particular the use of common atomic orbitals and…
In the supersymmetric quantum mechanics formalism, the shape invariance condition provides a sufficient constraint to make a quantum mechanical problem solvable; i.e., we can determine its eigenvalues and eigenfunctions algebraically. Since…
In this work, the transition matrix elements for inelastic electron--electron scattering are investigated. The angular part is given by spherical harmonics. For the weighted radial wave function overlap, analytic expressions are derived in…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…