Related papers: Transferable relativistic Dirac-Slater pseudopoten…
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…
We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy…
In the present work we study numerical solution of the radial Dirac equation in a specific case - ab-initio pseudopotential generating process - which is needed within the electronic structure calculations using a Density Functional Theory…
A relativistic extension of our pseudo-shifted $\ell$-expansion technique is presented to solve for the eigenvalues of Dirac and Klein-Gordon equations. Once more we show the numerical usefulness of its results via comparison with available…
In this study a computational method of the multi-reference VCA(virtual crystal approximation) pseudo-potential generation is presented. This is an extension of that proposed Ramer and Rappe [J. Phys. Chem. Sol. 61, 315(2000)], the scheme…
We extend the notion of Dirac oscillator in two dimensions, to construct a set of potentials. These potentials becomes exactly and quasi-exactly solvable potentials of non-relativistic quantum mechanics when they are transformed into a…
Approximate analytical solutions of the Dirac equation are obtained for some diatomic molecular potentials plus a tensor interaction with spin and pseudospin symmetries with any angular momentum. We find the energy eigenvalue equations in…
We derive a generalized zero-range pseudopotential applicable to all partial wave solutions to the Schroedinger equation based on a delta-shell potential in the limit that the shell radius approaches zero. This properly models all higher…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
Depending on the behaviour of the complex-valued electromagnetic potential in the neighbourhood of infinity, pseudomodes of one-dimensional Dirac operators corresponding to large pseudoeigenvalues are constructed. This is a first systematic…
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…
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…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
In the present work we establish a simple relation between the Dirac equation with a scalar and an electromagnetic potentials in a two-dimensional case and a pair of decoupled Vekua equations. In general these Vekua equations are bicomplex.…
Due to the chiral nature of the Dirac equation, overlying of an electrical superlattice (SL) can open new Dirac points on the Fermi-surface of the energy spectrum. These lead to novel low-excitation physical phenomena. A typical example for…