Related papers: Designed nonlocal pseudopotentials for enhanced tr…
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…
We propose a new analytical method to solve for nonexactly soluble Schrodinger equation via expansions through some existing quantum numbers. Successfully, it is applied to the rational non-polynomial oscillator potential. Moreover, a…
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.…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
The study of effective potential for the scalar Lee-Wick pseudo-electrodynamics in one-loop is presented in this letter. The planar and non-local Lee-Wick pseudo-electrodynamics is so coupled to a complex scalar field sector in 1+2…
Bound states of hyperbolic potential is investigated by means of a generalized pseudospectral method. Significantly improved eigenvalues, eigenfunctions are obtained efficiently for arbitrary $n, \ell$ quantum states by solving the relevant…
We introduce a finite-range pseudopotential built as an expansion in derivatives up to next-to-next-to-next-to-leading order (N$^3$LO) and we calculate the corresponding nonlocal energy density functional (EDF). The coupling constants of…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
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…
A new diagrammatic technique is developed to describe nonlocal effects (e.g., pseudogap formation) in the Hubbard-like models. In contrast to cluster approaches, this method utilizes an exact transition to the dual set of variables, and it…
In the presence of a nonlocal potential in molecular device systems, generally the charge conservation cannot be satisfied, and in literatures the modifications of the conventional definition of current were given to solve this problem. We…
We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasi-Hermiticity of the Hamiltonian leads to a complete…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
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…
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…
A simple procedure to incorporate one-loop quantum electrodynamic (QED) corrections into the generalized (Gatchina) nonlocal shape-consistent relativistic pseudopotential model is described. The pseudopotentials for Lu, Tl, and Ra replacing…
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 contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when two particles coalesce. This makes it difficult to use this…
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller planewave cut-offs while…