Computing Correct Truncated Excited State Wavefunctions

We demonstrate that, if a truncated expansion of a wave function is small, then the standard excited states computational method, of optimizing one root of a secular equation, may lead to an incorrect wave function - despite the correct energy according to the theorem of Hylleraas, Undheim and McDonald - whereas our proposed method [J. Comput. Meth. Sci. Eng. 8, 277 (2008)] (independent of orthogonality to lower lying approximants) leads to correct reliable small truncated wave functions. The demonstration is done in He excited states, using truncated series expansions in Hylleraas coordinates, as well as standard configuration-interaction truncated expansions.Comment: 4 pages, 1 figure, 2 tables, ICCMSE2016: International Conference of Computational Methods in Science and Engineerin

Spectral methods for modeling supersonic chemically reacting flow fields

A numerical algorithm was developed for solving the equations describing chemically reacting supersonic flows. The algorithm employs a two-stage Runge-Kutta method for integrating the equations in time and a Chebyshev spectral method for integrating the equations in space. The accuracy and efficiency of the technique were assessed by comparison with an existing implicit finite-difference procedure for modeling chemically reacting flows. The comparison showed that the procedure presented yields equivalent accuracy on much coarser grids as compared to the finite-difference procedure with resultant significant gains in computational efficiency

Resolution requirements for numerical simulations of transition

The resolution requirements for direct numerical simulations of transition to turbulence are investigated. A reliable resolution criterion is determined from the results of several detailed simulations of channel and boundary-layer transition

Collisionless galaxy simulations

Three-dimensional fully self-consistent computer models were used to determine the evolution of galaxies consisting of 100 000 simulation stars. Comparison of two-dimensional simulations with three-dimensional simulations showed only a very slight stabilizing effect due to the additional degree of freedom. The addition of a fully self-consistent, nonrotating, exponential core/halo component resulted in considerable stabilization. A second series of computer experiments was performed to determine the collapse and relaxation of initially spherical, uniform density and uniform velocity dispersion stellar systems. The evolution of the system was followed for various amounts of angular momentum in solid body rotation. For initally low values of the angular momentum satisfying the Ostriker-Peebles stability criterion, the systems quickly relax to an axisymmetric shape and resemble elliptical galaxies in appearance. For larger values of the initial angular momentum bars develop and the systems undergo a much more drastic evolution

Formation of Hydrogenated Graphene Nanoripples by Strain Engineering and Directed Surface Self-assembly

We propose a new class of semiconducting graphene-based nanostructures: hydrogenated graphene nanoripples (HGNRs), based on continuum-mechanics analysis and first principles calculations. They are formed via a two-step combinatorial approach: first by strain engineered pattern formation of graphene nanoripples, followed by a curvature-directed self-assembly of H adsorption. It offers a high level of control of the structure and morphology of the HGNRs, and hence their band gaps which share common features with graphene nanoribbons. A cycle of H adsorption/desorption at/from the same surface locations completes a reversible metal-semiconductor-metal transition with the same band gap.Comment: 11 pages, 5 figure