Related papers: Numerical solution of the radial Dirac equation in…
In this paper, one dimentional conformable fractional Dirac-type integro differential system is considered. The asymptotic formulae for the solutions, eigenvalues and nodal points are obtained. We investigate the inverse nodal problem and…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
In the present article we show that the energy spectrum of the one-dimensional Dirac equation, in the presence of an attractive vectorial delta potential, exhibits a resonant behavior when one includes an asymptotically spatially vanishing…
We first study the linear eigenvalue problem for a planar Dirac system in the open half-line and describe the nodal properties of its solution by means of the rotation number. We then give a global bifurcation result for a planar nonlinear…
By using two-component approach to the one-dimensional effective mass Dirac equation bound states are investigated under the effect of two new non-PT-symmetric, and non-Hermitian, exponential type potentials. It is observed that the Dirac…
In the paper, we utilize the fractional differential transformation (FDT) to solving singular initial value problem of fractional Emden-Fowler type differential equations. The solutions of our model equations are calculated in the form of…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…
A spectral parameter power series (SPPS) representation for the regular solution of the radial Dirac system with complex coefficients is obtained, as well as a SPPS representation for the (entire) characteristic function of the…
The two-dimensional Dirac equation has been widely used in graphene physics, the surface of topological insulators, and especially quantum scarring. Although a numerical approach to tackling an arbitrary confining problem was proposed…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
An unsteady problem is considered for a space-fractional diffusion equation in a bounded domain. A first-order evolutionary equation containing a fractional power of an elliptic operator of second order is studied for general boundary…
We analyze radiation reaction for synchrotron radiation by computing, via a multipole expansion, the near field evaluated on the world-line of the charge. We find that the temporal component of the self four-force agrees with the radiated…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
We discuss, in a pedagogical way, how to solve for relativistic wave functions from the radial Dirac equations. After an brief introduction, in Section II we solve the equations for a linear Lorentz scalar potential, V_s(r), that provides…
Approximate bound state solutions of the Dirac equation with -deformed Woods-Saxon plus a new generalized ring-shaped potential are obtained for any arbitrary L-state. The energy eigenvalue equation and corresponding two-component wave…
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…
The Dirac equation for an electron in two spatial dimensions in the Coulomb and homogeneous magnetic fields is discussed. For weak magnetic fields, the approximate energy values are obtained by semiclassical method. In the case with strong…
The ambiguity involved in the definition of effective-mass Hamiltonians for nonrelativistic models is resolved using the Dirac equation. The multistep approximation is extended for relativistic cases allowing the treatment of arbitrary…