相关论文: Transferable relativistic Dirac-Slater pseudopoten…

In this paper, we present a general method to solve non-hermetic potentials with PT symmetry using the definition of two $\eta$-pseudo-hermetic and first-order operators. This generator applies to the Dirac equation which consists of two…

We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p- and d-waves we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials.…

Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…

A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…

Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…

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…

The aim of this work is to find exact solutions of the Dirac equation in 1+1 space-time beyond the already known class. We consider exact spin (and pseudo-spin) symmetric Dirac equations where the scalar potential is equal to plus (and…

Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…

We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…

In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…

A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical…

A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…

Seeking for a relativistic generalisation of the non-relativistic Schroedinger equation, one very soon arrives at equations with a square-root operator by having applied the quantum mechanical correspondence principle to the formula of…

One more mode developed to get eigen energies and states for the one-electron Dirac's equation with spherically symmetric bound potential. For the particular case of the Coulomb potential it was shown that the method is free of so called…

We describe a method for the calculation of accurate energy eigenvalues and expectation values of observables of separable quantum-mechanical models. We discuss the application of the approach to one-dimensional anharmonic oscillators with…

With the aid of a modified similarity transformation we obtained exact energy eigenvalues of the generalized Dirac-Coulomb equation. This equation consists of the time component of the Lorentz 4-vector potential V_v(r)=-A_1/r, and a Lorentz…

The Coulomb pseudo-potential $\mu^*$ is extracted by fitting the numerically calculated transition temperature $T_c$ of the Eliashberg-Nambu equation which is extended to incorporate the narrow-band effects, that is, the vertex correction…

We report a systematic analysis of the performance of a widely used set of Dirac-Fock pseudopotentials for quantum Monte Carlo (QMC) calculations. We study each atom in the periodic table from hydrogen (Z=1) to mercury (Z=80), with the…

In this study, the Schrodinger equation of a valence electron in a periodic crystal potential is formulated and solved using the elliptic function formalism. The method allows double periodic lattice planes to be represented in the Gauss…

In this paper we consider the problem of the occurrence of spurious modes when computing the eigenvalues of Dirac operators, with the motivation to describe relativistic electrons in an atom or a molecule. We present recent mathematical…