IWCSE2013

14-17 October, 2013

National Taiwan University, Taipei, Taiwan

National Taiwan University, Taipei, Taiwan

The First International Workshop on Computational Science and Engineering was held on the campus of National Taiwan University Taipei, Taiwan from Monday 14th October to Thursday 17th October 2013. This workshop brought together a global community of researchers in science and engineering, who employ numerical and computational methods to study mathematical, physical, chemical, and engineering problems.
IWCSE 2013 covers many areas of computational science and engineering, with the underlying theme to address the state-of-the-art algorithms and hardware architectures, as well as the breakthroughs in science and engineering resulting from these high performance computations. The topics include: (I) Supercomputer/GPU and Algorithms; (II) Numerical Linear Algebra; (III) Lattice QCD; (IV) Atomic, Molecular, and Optical Physics; (V) Computational Condensed Matter Physics and Material Sciences; (VI) Quantum Chemistry; and (VII) Computational Fluid Dynamics.

Plenary Sessions |

Efficient computation methods for 3D microscopic ellipsometry PoS(IWCSE2013)001 pdf |

Addressing Dirac's challenge: practical quantum mechanics for materials PoS(IWCSE2013)002 |

Computational studies of two-dimensional materials: From graphene to few-layer graphene and beyond PoS(IWCSE2013)003 |

QCD at one petaflops PoS(IWCSE2013)004 |

New frontiers opened by the K Computer PoS(IWCSE2013)005 |

Scalability, portability, and numerical stability in GPU computing PoS(IWCSE2013)006 |

An algorithm for finding eigenpairs in the interior of the spectrum of large hermitian matrices PoS(IWCSE2013)007 |

Small is different: self-assembly and self-selection of size, shape, and form in the nanoscale PoS(IWCSE2013)008 |

Theoretical Studies on Recently Discovered Organic Superconductors PoS(IWCSE2013)009 pdf attachments |

Multi-scale fluid flows with moving boundaries using locally adaptive cartesian grid methods PoS(IWCSE2013)010 |

Why we need Exascale, and why we won't get there by 2020 PoS(IWCSE2013)011 |

Atomic, Molecular, and Optical Physics |

Quantum coherent control of pi-electron rotations in a nonplanar chiral molecule PoS(IWCSE2013)012 pdf |

Resonance-enhanced below-threshold harmonic generation of He atoms in few-cycle laser fields PoS(IWCSE2013)013 pdf |

Comparisons of optical absorption spectra of bulk gold by PBE and GLLB-SC PoS(IWCSE2013)014 |

Radiation induced force in dielectric waveguide PoS(IWCSE2013)015 |

Chemical Dynamics on Interfaces |

CO2 binding by nucleophilic attack: from methodology comparison to the reaction dynamics PoS(IWCSE2013)016 |

The reaction dynamics of ethylene adsorption onto Si(001) surface: Short time Fourier transform approach PoS(IWCSE2013)017 |

Microkinetic study of ammonia oxidation on RuO2(110) surfaces PoS(IWCSE2013)018 |

Computational Biofluids |

Computational model for investigating acoustic hemostasis PoS(IWCSE2013)019 pdf |

Chemotactic bioconvection of aerotactic bacteria PoS(IWCSE2013)020 |

Numerical analysis of coupled effects of pulsatile blood ï¬‚ow and thermal relaxation time during thermal therapy PoS(IWCSE2013)021 |

Computational Condensed Matter Physics and Material Sciences |

Modulating electrons and phonons in two-dimensional silicon nanostructures PoS(IWCSE2013)022 pdf |

A novel transfer matrix renormalization group method on the accurate long-time dynamics of quantum chains PoS(IWCSE2013)023 |

On ground states of spin-1 Bose-Einstein condensates with/without external magnetic field PoS(IWCSE2013)024 |

Correlated valence-bond states PoS(IWCSE2013)025 |

Materials simulations using QMC, GWA and BSE PoS(IWCSE2013)026 |

Annihilation and creation of Majorana fermions through quantum quench: a quantum information perspective PoS(IWCSE2013)027 |

Entanglement entropy scaling of the XXZ chain PoS(IWCSE2013)028 |

Field induced superlattice modulation in hole-doped iron-pnictide superconductors PoS(IWCSE2013)029 |

Coherent control and enhancement of high-order harmonic spectra of atoms driven by intense frequency comb laser fields PoS(IWCSE2013)030 |

Computational Geosciences |

Application of shallow-water models in the analysis of landslide motion PoS(IWCSE2013)031 |

Numerical simulation of turbulent Rayleigh-Taylor instability induced by the suspension of fine particles PoS(IWCSE2013)032 |

Numerical solutions of the initial value problems of two-dimensional semi-classical Boltzmann model equations PoS(IWCSE2013)033 |

Condensed-Phase Quantum Dynamics |

Semiclassical approach for all-atom nonadabatic simulations of excitation energy transfer processes in photosynthetic complexes PoS(IWCSE2013)034 pdf |

Witnessing quantum coherence PoS(IWCSE2013)035 |

Coherent charge transport in organic semiconductor PoS(IWCSE2013)036 |

Density Functional Theory and Its Applications |

Restoration of the derivative discontinuity in Kohn-Sham density functional theory: An efficient scheme for energy gap correction PoS(IWCSE2013)037 |

Single-molecule conductance through chiral gold nanotubes PoS(IWCSE2013)038 |

Analytical derivative techniques for TDDFT excited-state properties: Theory and application PoS(IWCSE2013)039 |

Fractional charge behaviour and band gap preditions with the XYG3 type of doubly hybrid density functionals PoS(IWCSE2013)040 |

Density functional theory for comprehensive orbital energy calculations PoS(IWCSE2013)041 |

Efficient methods for computing exchange-correlation potentials for orbital-dependent functionals PoS(IWCSE2013)042 |

Density functional study for weakly interacting systems: Recent development of local response dispersion method PoS(IWCSE2013)043 |

A constrained reduced-dimensionality search algorithm for studying complicated chemical reactions PoS(IWCSE2013)044 |

Multi-scale modeling of junctionless field-effect transistors PoS(IWCSE2013)045 |

Time-dependent effective potential and exchange kernel of homogeneous electron gas PoS(IWCSE2013)046 |

Two-Point Weighted Density Approximations for the Kinetic Energy and Exchange-Correlation Energy PoS(IWCSE2013)047 |

Finite Element and Particle Methods for Fluid Problems |

Point-implicit diffusion operator in a moving particle method (MPPM) PoS(IWCSE2013)048 |

Pseudospectral and Runge-Kutta-Nyström methods for second-order wave equations PoS(IWCSE2013)049 |

A discontinuous Galerkin method for initial value problems of Rarefied gas flows of arbitrary statistics PoS(IWCSE2013)050 |

MPS simulation on flow sequence of liquid particles PoS(IWCSE2013)051 |

HPC and Its Applications |

Massive System deployment with open source software, Clonezilla PoS(IWCSE2013)052 |

The development of peta-scale earth science observation database PoS(IWCSE2013)053 |

Numerical simulation of laser wake field acceleration with air medium PoS(IWCSE2013)054 |

Lattice QCD |

Probing TeV physics through lattice neutron-decay matrix elements PoS(IWCSE2013)055 pdf |

Multigrid algorithms for lattice nuclear physics PoS(IWCSE2013)056 |

Selected lattice QCD results from Budapest, Marseille and Wuppertal PoS(IWCSE2013)057 |

Projection of low-lying eigenmodes in lattice QCD with domain-wall fermion PoS(IWCSE2013)058 pdf |

One-Flavor Algorithms for Simulation of Lattice QCD with Domain-Wall Fermion: EOFA versus RHMC PoS(IWCSE2013)059 pdf |

Multiscale Modeling of Complex Molecular Systems |

Multiscale Markov state modeling of Ligand-Perturbed protein dynamics PoS(IWCSE2013)060 |

Multiscale modeling and simulation via fluctuating hydrodynamics PoS(IWCSE2013)061 |

Multiscale molecular simulation of solution-processed bulk Heterojunction polymer solar cells PoS(IWCSE2013)062 |

Numerical Linear Algebra and Its Applications |

Eigendecomposition of the discrete double-curl operator with application to fast eigensolver for 3D photonic crystals PoS(IWCSE2013)063 |

Numerical experiences in band gap simulation of three-dimensional photonic crystals PoS(IWCSE2013)064 |

Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer PoS(IWCSE2013)065 pdf |

Supercomputer/GPU and Algorithms |

Multi-dimensional Range Query Processing on the GPU PoS(IWCSE2013)066 |

Design and implementation of fast DGEMM on GPUs PoS(IWCSE2013)067 |

Accelerated composite distribution function methods for computational fluid dynamics using GPU PoS(IWCSE2013)068 pdf |

A GPU accelerated explicit finite-volume Euler equation solver with ghost-cell approach PoS(IWCSE2013)069 |

High-performance linear recurrence, and its applications PoS(IWCSE2013)070 |

A new non-blocking approach on GPU dynamical memory management PoS(IWCSE2013)071 pdf |

An accurate implicit anti-diffusive Weno Rans solver for the simulation of Axisymmetric Scramjet flows PoS(IWCSE2013)072 |