Related papers: Practical error bounds for properties in plane-wav…
We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, derived from quantum mechanical calculations. The resulting model does not have a…
A numerical recipe is given for obtaining the density image of an initially compact quantum mechanical wavefunction that has expanded by a large but finite factor under free flight. The recipe given avoids the memory storage problems that…
The nuclear Schiff interaction (NSI) arises from a nuclear force that simultaneously violates spatial parity (P) and time reversal (T) symmetries, where T symmetry is equivalent to CP symmetry under CPT invariance. Detecting the NSI…
We present a method based on the scattering $\mathbb{T}$ operator, and conservation of net real and reactive power, to provide physical bounds on any electromagnetic design objective that can be framed as a net radiative emission,…
A global network of laser interferometric gravitational wave detectors is projected to be in operation by around the turn of the century. Here, the noisy output of a single instrument is examined. A gravitational wave is assumed to have…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…
We study the energy-critical wave equation in three dimensions, focusing on its ground state soliton, denoted by $W$. Using the Poincar\'e symmetry inherent in the equation, boosting $W$ along any timelike geodesic yields another solution.…
This paper computationally obtains optimal bounded-weight, binary, error-correcting codes for a variety of distance bounds and dimensions. We compare the sizes of our codes to the sizes of optimal constant-weight, binary, error-correcting…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and…
We consider the computation of internal solutions for a time domain plasma wave equation with unknown coefficients from the data obtained by sampling its transfer function at the boundary. The computation is performed by transforming known…
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter…
We study the solutions to the wave equation in a two-dimensional tube of unit width comprised of two straight regions connected by a region of constant curvature. We introduce a numerical method which permits high accuracy at high…
The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…
This work studies time-dependent electromagnetic scattering from obstacles whose interaction with the wave is fully determined by a nonlinear boundary condition. In particular, the boundary condition studied in this work enforces a power…
Systematic errors are inevitable in most measurements performed in real life because of imperfect measurement devices. Reducing systematic errors is crucial to ensuring the accuracy and reliability of measurement results. To this end,…