相关论文: There is no pointwise consistent quasicontinuum en…

A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…

For optimal power flow problems with chance constraints, a particularly effective method is based on a fixed point iteration applied to a sequence of deterministic power flow problems. However, a priori, the convergence of such an approach…

Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…

In a recent paper (see [7]), a quasi-nonlocal coupling method was introduced to seamlessly bridge a nonlocal diffusion model with the classical local diffusion counterpart in a one-dimensional space. The proposed coupling framework removes…

We consider the problem of extraction and validation of matching rules, directly from the phased diffraction data of a quasicrystal, and propose an algorithmic procedure to produce the rules of the shortest possible range. We have developed…

We present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the coupling of the atomistic and continuum models as a constrained optimization problem with virtual Dirichlet controls on the…

We consider energy-constrained infinite-dimensional quantum channels from a given system (satisfying a certain condition) to any other systems. We show that dealing with basic capacities of these channels we may assume (accepting…

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…

A finite element method for elliptic problems with discontinuous coefficients is presented. The discontinuity is assumed to take place along a closed smooth curve. The proposed method allows to deal with meshes that are not adapted to the…

It is shown by analyzing the $1D$ Schr\"odinger equation that discontinuities in the coupling constant can occur in both the energies and the eigenfunctions. Surprisingly, those discontinuities, which are present in the energies {\it…

We study the energy current and its fluctuations in quantum gapless 1d systems far from equilibrium modeled by conformal field theory, where two separated halves are prepared at distinct temperatures and glued together at a point contact.…

We show how to improve the semicontinuity bounds in [1] by optimizing the proof of the basic technical lemma. In this optimization we apply the modified version of the trick used in the resent article [2]. The most important applications…

We consider the Emery model of a Cu-O plane of the high temperature superconductors. We show that in a strong-coupling limit, with strong Coulomb repulsions between electrons on nearest-neighbor O sites, the electron-dynamics is strictly…

Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier…

The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…

Large-scale quantum computation will only be achieved if experimentally implementable quantum error correction procedures are devised that can tolerate experimentally achievable error rates. We describe a quantum error correction procedure…

Quasiparticle bound states are found theoretically on transparent interfaces of d-wave superconductors (dSC) with charge density wave solids (CDW), as well as s-wave superconductors (sSC) with d-density waves (DDW). These bound states…

Three-point semidefinite programming bounds are one of the most powerful known tools for bounding the size of spherical codes. In this paper, we use them to prove lower bounds for the potential energy of particles interacting via a pair…

In the framework of an equation of state (EoS) constructed from a momentum and density-dependent finite-range two-body effective interaction, the quantitative magnitudes of the different symmetry elements of infinite nuclear matter are…

We investigate error bounds for numerical solutions of divergence structure linear elliptic PDEs on compact manifolds without boundary. Our focus is on a class of monotone finite difference approximations, which provide a strong form of…