Related papers: Optimized norm-conserving Vanderbilt pseudopotenti…
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
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…
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included materials with heavy elements, beyond the stable isotopes of…
A self-consistent projection operator method for single-particle excitations is developed. It describes the nonlocal correlations on the basis of a projection technique to the retarded Green function and the off-diagonal effective medium.…
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)…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
We introduce a new method for building higher-degree sum-of-squares lower bounds over the hypercube $\mathbf{x} \in \{\pm 1\}^N$ from a given degree 2 lower bound. Our method constructs pseudoexpectations that are positive semidefinite by…
Atomic norm minimization is a convex optimization framework to recover point sources from a subset of their low-pass observations, or equivalently the underlying frequencies of a spectrally-sparse signal. When the amplitudes of the sources…
The coupled-channel technique augments a non-relativistic distorted wave born approximation scattering calculation to include a coupling to virtual states from the negative energy region. It has been found to be important in low energy…
Dissipative vortices are stable two-dimensional localized structures existing due to balance between gain and loss in nonlinear systems far from equilibrium. Being resistant to the dispersion and nonlinear distortions they are considered as…
Optical model potentials for elastic nucleon nucleus scattering are calculated for a number of target nuclides from a full-folding integral of two different realistic target density matrices together with full off-shell nucleon-nucleon…
We derive a pseudopotential in two dimensions (2D) with the presence of a 2D Rashba spin-orbit-coupling (SOC), following the same spirit of frame transformation in {[}Phys. Rev. A 95, 020702(R) (2017){]}. The frame transformation correctly…
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…
Quasi-normal-eigenvalue optimization is studied under constraints $b_1(x) \le B(x) \le b_2 (x)$ on structure functions $B$ of 2-side open optical or mechanical resonators. We prove existence of various optimizers and provide an example when…
R. Labouvie et al. [Phys. Rev. Lett. 116, 235302 (2016)] have described an experiment with a weakly interacting Bose-Einstein condensate trapped in a one-dimensional optical lattice with localized loss created by a focused electron beam. We…
We introduced the quasicentral modulus to study normed ideal perturbations of operators. It is a limit of condenser quasicentral moduli in view of a recently noticed analogy with capacity in nonlinear potential theory. We prove here some…
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge…
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…
We report results for solitons in models of waveguides with focusing or defocusing saturable nonlinearity and a parity-time(PT )-symmetric complex-valued external potential of the Scarf-II type. The model applies to the nonlinear wave…