Explicit large nuclear charge limit of electronic ground states for Li, Be, B, C, N, O, F, Ne and basic aspects of the periodic table

This paper is concerned with the Schrödinger equation for atoms and ions with $N=1$ to 10 electrons. In the asymptotic limit of large nuclear charge $Z$, we determine explicitly the low-lying energy levels and eigenstates. The asymptotic energies and wavefunctions are in good quantitative agreement with experimental data for positive ions, and in excellent qualitative agreement even for neutral atoms ($Z=N$). In particular, the predicted ground state spin and angular momentum quantum numbers ($^1S$ for He, Be, Ne, $^2S$ for H and Li, $^4S$ for N, $^2P$ for B and F, and $^3P$ for C and O) agree with experiment in every case. The asymptotic Schrödinger ground states agree, up to small corrections, with the semiempirical hydrogen orbital configurations developed by Bohr, Hund, and Slater to explain the periodic table. In rare cases where our results deviate from this picture, such as the ordering of the lowest $^1D^o$ and $^3S^o$ states of the carbon isoelectronic sequence, experiment confirms our predictions and not Hund's

Scattering of solitary waves in granular media

A detailed numerical study of the scattering of solitary waves by a barrier, in a granular media with Hertzian contact, shows the existence of secondary multipulse structures generated at the interface of two "sonic vacua", which have a similar structure as the one previously found by Nesterenko and coworkers.Comment: 4 pages, 9 figures (fig 5, replaced). Submitted to PR

Korn's second inequality and geometric rigidity with mixed growth conditions

Geometric rigidity states that a gradient field which is $L^p$-close to the set of proper rotations is necessarily $L^p$-close to a fixed rotation, and is one key estimate in nonlinear elasticity. In several applications, as for example in the theory of plasticity, energy densities with mixed growth appear. We show here that geometric rigidity holds also in $L^p+L^q$ and in $L^{p,q}$ interpolation spaces. As a first step we prove the corresponding linear inequality, which generalizes Korn's inequality to these spaces

Efficient Algorithm for Asymptotics-Based Configuration-Interaction Methods and Electronic Structure of Transition Metal Atoms

Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact Schr\"odinger eigenstates in the limit of fixed electron number and large nuclear charge. Here we develop, implement, and apply to 3d transition metal atoms an efficient and accurate algorithm for asymptotics-based CI. Efficiency gains come from exact (symbolic) decomposition of the CI space into irreducible symmetry subspaces at essentially linear computational cost in the number of radial subshells with fixed angular momentum, use of reduced density matrices in order to avoid having to store wavefunctions, and use of Slater-type orbitals (STO's). The required Coulomb integrals for STO's are evaluated in closed form, with the help of Hankel matrices, Fourier analysis, and residue calculus. Applications to 3d transition metal atoms are in good agreement with experimental data. In particular we reproduce the anomalous magnetic moment and orbital filling of Chromium in the otherwise regular series Ca, Sc, Ti, V, Cr.Comment: 14 pages, 1 figur

Derivation of a rod theory for biphase materials with dislocations at the interface

Starting from three-dimensional elasticity we derive a rod theory for biphase materials with a prescribed dislocation at the interface. The stored energy density is assumed to be non-negative and to vanish on a set consisting of two copies of SO(3). First, we rigorously justify the assumption of dislocations at the interface. Then, we consider the typical scaling of multiphase materials and we perform an asymptotic study of the rescaled energy, as the diameter of the rod goes to zero, in the framework of $\Gamma$-convergence

Action minimizing fronts in general FPU-type chains

We study atomic chains with nonlinear nearest neighbour interactions and prove the existence of fronts (heteroclinic travelling waves with constant asymptotic states). Generalizing recent results of Herrmann and Rademacher we allow for non-convex interaction potentials and find fronts with non-monotone profile. These fronts minimize an action integral and can only exists if the asymptotic states fulfil the macroscopic constraints and if the interaction potential satisfies a geometric graph condition. Finally, we illustrate our findings by numerical simulations.Comment: 19 pages, several figure

Nonlinear weakly curved rod by Γ-Convergence

We present a nonlinear model of weakly curved rod, namely the type of curved rod where the curvature is of the order of the diameter of the cross-section. We use an approach analogous to the one for rods and curved rods and start from the strain energy functional of three dimensional nonlinear elasticity. We do not impose any constitutional behavior of the material and work in a general framework. To derive the model, by means of Γ-convergence, we need to set the order of strain energy (i.e., its relation to the thickness of the body h). We analyze the situation when the strain energy (divided by the order of volume) is of the order h 4. This is the same approach as the one used in Föppl-von Kármán model for plates and the analogous model for rods. The obtained model is analogous to Marguerre-von Kármán for shallow shells and its linearization is the linear shallow arch model which can be found in the literature

Lagrangian and Hamiltonian two-scale reduction

Studying high-dimensional Hamiltonian systems with microstructure, it is an important and challenging problem to identify reduced macroscopic models that describe some effective dynamics on large spatial and temporal scales. This paper concerns the question how reasonable macroscopic Lagrangian and Hamiltonian structures can by derived from the microscopic system. In the first part we develop a general approach to this problem by considering non-canonical Hamiltonian structures on the tangent bundle. This approach can be applied to all Hamiltonian lattices (or Hamiltonian PDEs) and involves three building blocks: (i) the embedding of the microscopic system, (ii) an invertible two-scale transformation that encodes the underlying scaling of space and time, (iii) an elementary model reduction that is based on a Principle of Consistent Expansions. In the second part we exemplify the reduction approach and derive various reduced PDE models for the atomic chain. The reduced equations are either related to long wave-length motion or describe the macroscopic modulation of an oscillatory microstructure.Comment: 40 page

A Study Of A New Class Of Discrete Nonlinear Schroedinger Equations

A new class of 1D discrete nonlinear Schr${\ddot{\rm{o}}}$dinger Hamiltonians with tunable nonlinerities is introduced, which includes the integrable Ablowitz-Ladik system as a limit. A new subset of equations, which are derived from these Hamiltonians using a generalized definition of Poisson brackets, and collectively refered to as the N-AL equation, is studied. The symmetry properties of the equation are discussed. These equations are shown to possess propagating localized solutions, having the continuous translational symmetry of the one-soliton solution of the Ablowitz-Ladik nonlinear Schr${\ddot{\rm{o}}}$dinger equation. The N-AL systems are shown to be suitable to study the combined effect of the dynamical imbalance of nonlinearity and dispersion and the Peierls-Nabarro potential, arising from the lattice discreteness, on the propagating solitary wave like profiles. A perturbative analysis shows that the N-AL systems can have discrete breather solutions, due to the presence of saddle center bifurcations in phase portraits. The unstaggered localized states are shown to have positive effective mass. On the other hand, large width but small amplitude staggered localized states have negative effective mass. The collison dynamics of two colliding solitary wave profiles are studied numerically. Notwithstanding colliding solitary wave profiles are seen to exhibit nontrivial nonsolitonic interactions, certain universal features are observed in the collison dynamics. Future scopes of this work and possible applications of the N-AL systems are discussed.Comment: 17 pages, 15 figures, revtex4, xmgr, gn