相关论文: Analysis of the SGA method for obtaining energy sp…

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…

We have developed a new simple method to build the exact analytical expression of the eigenenergy as a function of the potential. The idea of our method is mainly based on the partitioning of the potential curve, solving the Schr\"odinger…

The family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this,…

Let $G$ be a simple undirected graph with adjacency matrix $A(G)$. The energy of $G$ is defined as the sum of absolute values of all eigenvalues of $A(G)$, which was introduced by Gutman in 1970s. Since graph energy has important chemical…

During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…

With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GWGamma scheme that includes a nontrivial vertex function…

We show that the Riccati form of the Schrodinger equation can be reformulated in terms of two linear equations depending on an arbitrary function G. When $G$ and the potential are polynomials, the solutions of these two equations are entire…

A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…

We perform the self-consistent Skyrme Hartree-Fock calculation with the Coulomb exchange functional in the form of generalized gradient approximation (GGA). It is found that the Perdew-Burke-Ernzerhof GGA (PBE-GGA) Coulomb exchange…

Although energy levels are often given by solutions of the radial equation such that u(0) is non zero, and hence by first-order singular functions which are not eigenfunctions of H, the latter is always considered as the only operator that…

This is the fourth article in a series where we succeed in enlarging the class of exactly solvable quantum systems. We do that by working in a complete set of square integrable basis that carries a tridiagonal matrix representation for the…

Let $G $ be a graph on $p$ vertices with adjacency matrix $A(G)$ and degree matrix $D(G)$. For each $\alpha \in [0, 1]$, the $A_\alpha$-matrix is defined as $A_\alpha (G) = \alpha D(G) + (1 - \alpha)A(G)$. In this paper, we compute the…

This paper deals with the partial solution of the energy-eigenvalue problem for one-dimensional Schr\"odinger operators of the form $H_N=X_0^2+V_N$, where $V_N=X_N^2+\alpha X_{N-1}$ is a polynomial potential of degree $(2N-2)$ and $X_i$ are…

The bound state energy eigenvalues and the corresponding eigenfunctions of the generalized Woods Saxon potential are obtained in terms of the Jacobi polynomials. Nikiforov Uvarov method is used in the calculations. It is shown that the…

We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…

The generalized pseudospectral method is employed for the accurate calculation of eigenvalues, densities and expectation values for the spiked harmonic oscillators. This allows \emph{nonuniform} and \emph{optimal} spatial discretization of…

Motivated by recently developed techniques making it possible to compute Casimir energies for any object whose scattering S-matrix (or, equivalently, T-matrix) is available, we develop a variable phase method to compute the S-matrix for…

The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…

Recently, we introduced a new class of symmetry algebras, called satellite algebras, which connect with one another wavefunctions belonging to different potentials of a given family, and corresponding to different energy eigenvalues. Here…

We report a new shape invariant (SI) isospectral extension of the Morse potential. Previous investigations have shown that the list of "conventional" SI superpotentials that do not depend explicitly on Planck's constant $\hbar$ is complete.…