Campuses:

<span class=strong>Poster Session</span>

Wednesday, August 1, 2007 - 4:45pm - 6:15pm
Lind 400
  • Molecular modelling the structure and dynamics of alginate

    oligosaccharides

    Hoda Abdel-Aal Bettley (University of Manchester)
    Same abstract as the 7/24 poster session.
  • Uniqueness of the density-to-potential mapping in excited-state density-functional theory
    Prasanjit Samal (University of Minnesota, Twin Cities)
    Same abstract as the 7/24 poster session.
  • New numerical algorithms and software for minimizing

    biomolecular potential energy functions

    Dexuan Xie (University of Wisconsin)
    Same abstract as the 7/24 poster session.
  • Real-space corrections for electrostatic interactions in periodic

    boundary conditions

    Ismaila Dabo (Massachusetts Institute of Technology)
    Joint work with Boris Kozinsky (Department of Physics, MIT),
    Nicholas E. Singh-Miller, and Nicola Marzari
    (Department of Materials Science and Engineering, MIT).

    We address periodic-image errors arising from the use of periodic
    boundary conditions to describe systems that do not exhibit full three-
    dimensional periodicity. We show that the difference between the
    periodic potential, straightforwardly obtained from a Fourier transform,
    and the exact potential can be characterized analytically. In light of
    this observation, we present an efficient real-space method to correct
    periodic-image errors, demonstrating that exponential convergence of the
    energy with respect to cell size can be achieved in practical periodic
    boundary-condition calculations. Comparing the method with existing
    schemes, we find that it is particularly advantageous for studying
    charged systems and systems exhibiting partial periodicity.
  • An ab initio molecular dynamics simulation of solid CL-20:

    mechanism and kinetics of thermal decomposition

    Olexandr Isayev (Jackson State University)
    Same abstract as the 7/24 poster session.
  • Method for determination of Hubbard model phase diagram from

    optical lattice experiments by two parameter scaling

    Vivaldo Campo (University of Minnesota, Twin Cities)
    Same abstract as the 7/24 poster session.
  • A systematic method to explore possible silicon tip structures used in AFM
    Seyed-Alireza Ghasemi (Universität Basel)
    Same abstract as the 7/24 poster session.
  • Particle-Scaling function (P3S) algorithm for electrostatic problems in free

    boundary conditions

    Alexey Neelov (Universität Basel)
    Same abstract as the 7/24 poster session.
  • Conformational reinvestigation of two cyclic pentapeptides: to

    a generic approach in drug development

    Pieter Hendrickx (University of Ghent (UG))
    Same abstract as the 7/24 poster session.
  • A Bell-Evans-Polanyi principle for molecular dynamics trajectories and

    its implications for global optimization

    Shantanu Roy (Universität Basel)
    Same abstract as the 7/24 poster session.
  • Numerical method for solving stochastic differential equations with non-Gaussian noise
    Changho Kim (Korea Advanced Institute of Science and Technology (KAIST))
    Same abstract as the 7/24 poster session.
  • Objective structures and their applications
    Kaushik Dayal (University of Minnesota, Twin Cities)
    Same abstract as the 7/24 poster session.
  • Local exchange potentials: A mathematical viewpoint
    Gabriel Stoltz (École Nationale des Ponts-et-Chaussées (ENPC))
    Work in collaboration with Eric Cancès (CERMICS), Ernest R. Davidson (Department of Chemistry, University of Washington), Artur F. Izmaylov, Gustavo Scuseria and Viktor N. Staroverov (Department of Chemistry, Rice University).

    This work reviews and presents in a unified fashion several well-known local exchange potentials, such as the Slater potential, Optimized Effective Potentials and their approximations (KLI, CEDA local potentials) and the recently proposed Effective Local Potential. We provide alternative derivations of some of these well-known potentials, mainly based on variational arguments (the local exchange potential being defined as the best approximation of the nonlocal Hartree-Fock operator in some least square sense). The remaining potentials are approximate solutions of the so-called OEP integral equation, and can be recovered through convenient approximations of the resolvent of the Hamiltonian operator.
  • Modelling of local defects in crystals
    Amélie Deleurence (École Nationale des Ponts-et-Chaussées (ENPC))
    Same abstract as the 7/24 poster session.
  • Precision problems in density functional development

    for better molecular modeling

    Michael Teter (Cornell University)
    Same abstract as the 7/24 poster session.
  • Mesoscopic model for the fluctuating hydrodynamics of binary

    and ternary mixtures

    Erkan Tüzel (North Dakota State University)
    Same abstract as the 7/24 poster session.