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Mathematics and Chemistry, September 1, 2008 - June 30, 2009

IMA Seminar on Mathematics and Chemistry

  A view of outstanding problems in density functional theory
  Fermi contact interactions evaluated from hidden relations in the Schrödinger equation
  Stability of traveling waves in quasi-linear hyperbolic systems with relaxation and diffusion
  Computational strategy options in tackling a problem of molecular excited state dynamics
  Fast rotating Bose-Einstein condensates in asymmetric harmonic traps
  Surface effect on the quantum size energy levels in semiconductor nanocrystals
  Functionals of the one-particle-reduced density matrix and their relation to the full Schrödinger equation
  Effective dynamics using conditional expectations
  Stochastic "interacting particle systems" models for reaction-diffusion systems
  Non-ergodicity of the Nosé-Hoover dynamics
  Adaptive methods for efficient sampling. Applications in molecular dynamics
  Adiabatic switching for degenerate ground states