Related papers: Relativistic separable dual-space Gaussian Pseudop…

We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7…

We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are…

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…

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,…

The Gaussian Effective Potential (GEP) is shown to be a useful variational tool for the study of the magnetic properties of strongly correlated electronic systems. The GEP is derived for a single band Hubbard model on a two-dimensional…

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…

We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We…

Pseudo-Goldstone bosons in 4D strongly coupled theories have a dual description in terms of 5D gauge theories in warped backgrounds. We introduce systematic methods of computing the pseudo-Goldstone potential for an arbitrary warp factor in…

We construct integrable pseudopotentials with an arbitrary number of fields in terms of generalized hypergeometric functions. These pseudopotentials yield some integrable (2+1)-dimensional hydrodynamic type systems. An interesting class of…

Let G be a reductive linear algebraic group over an algebraically closed field of characteristic p > 0. A subgroup of G is said to be separable in G if its global and infinitesimal centralizers have the same dimension. We study the…

Pseudo-differential operator equations with parameter are studied. Uniform separability properties and resolvent estimates are obtained in terms of fractional derivatives. Moreover, maximal regularity properties of the pseudo-differential…

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…

We present novel non-parametric representation math for local pseudopotentials (PP) based on Gaussian Process Regression (GPR). Local pseudopotentials are needed for materials simulations using Orbital-Free Density Functional Theory…

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…

The supersymmetrical approach is used to analyse a class of two-dimensional quantum systems with periodic potentials. In particular, the method of SUSY-separation of variables allowed us to find a part of the energy spectra and the…

We use gauge/string duality to model some hybrid pseudo-potentials in a pure SU(N) gauge theory. The pseudo-potentials under consideration can't be described by a single Nambu-Goto string. This is why we call them "exotic". A comparison…

A detailed mathematical proof is given that the energy spectrum of a non-relativistic quantum particle in multi-dimensional Euclidean space under the influence of suitable random potentials has almost surely a pure-point component. The…

We construct integrable pseudopotentials with an arbitrary number of fields in terms of elliptic generalization of hypergeometric functions in several variables. These pseudopotentials yield some integrable (2+1)-dimensional hydrodynamic…

The pieces of the hypernuclear strangeness violating potential due to the pseudoscalar meson exchanges are derived using methods which were successfully applied to hyperon nonleptonic decays. The estimates are tested by comparison with…

By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…