Related papers: Designed nonlocal pseudopotentials for enhanced tr…
A realistic nucleon-nucleon potential is transformed into a low-momentum effective one (LMNN) using the Okubo theory. The separable potentials are converted from the LMNN with a universal separable expansion method and a simple Legendre…
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…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is…
The traditional approach to establishing a local measure of chemical hardness, by defining a local hardness concept through the derivative of the chemical potential with respect to the electron density, has been found to have limited…
Bound states of the Hellmann potential, which is a superposition of the attractive Coulomb ($-A/r$) and the Yukawa ($Be^{-Cr}/r$) potential, are calculated by using a generalized pseudospectral method. Energy eigenvalues accurate up to…
We present a semiempirical pseudopotential method based on screened atomic pseudopotentials and derived from \textit{ab initio} calculations. This approach is motivated by the demand for pseudopotentials able to address nanostructures,…
We present in this paper a rather general method for the construction of so-called conditionally exactly solvable potentials. This method is based on algebraic tools known from supersymmetric quantum mechanics. Various families of…
Two body data alone cannot determine the potential uniquely, one needs three-body data as well. A method is presented here which simultaneously fits local or nonlocal potentials to two-body and three-body observables. The interaction of…
We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail…
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…
We examine the utility of the quadratic pseudospectrum in photonics and condensed matter. Specifically, the quadratic pseudospectrum represents a method for approaching systems with incompatible observables, as it both minimizes the…
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)…
Bound states of the power-law and logarithmic potentials are calculated using a generalized pseudospectral method. The solution of the single-particle Schr\"odinger equation in a nonuniform and optimal spatial discretization offers accurate…
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…
The time-dependent local-density approximation (TDLDA) is shown to remain accurate in describing the atomic response of IB elements under the additional approximation of using pseudopotentials to treat the effects of core electrons. This…
Introduced eighty years ago, the Fermi pseudopotential has been a powerful concept in multiple fields of physics. It replaces the detailed shape of a potential by a delta-function operator multiplied by a parameter giving the strength of…
A numerical renormalization group technique recently developed by one of us is used to analyse the Coulomb pseudopotential (${\mu^*}$) in ${{\rm C}_{60}}$ for a variety of bare potentials. We find a large reduction in ${\mu^*}$ due to…
We elaborate on the principle that for gapped quantum spin systems with local interaction "local perturbations [in the Hamiltonian] perturb locally [the ground state]". This principle was established in [Bachmann et al. 2012], relying on…
Apart from the Bell nonlocality, which deals with the correlations generated from the local input-output statistics, quantum theory exhibits another kind of nonlocality that involves the indistiguishability of the locally preparable set of…