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2004-2005 Warwick EPSRC Symposium Workshop

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The Mathematics of Quantum Systems

Workshop on

Mathematical challenges in quantum chemistry

13-15 December 2004

Scientific committee: G.Friesecke (Warwick), E.Séré (Paris Dauphine), P.Taylor (Warwick)

Venue: Lecture Room B3.03
Mathematics Institute, University of Warwick, U.K.

MONDAY 13 December 2004

  • 9:15-10:00 Brian Sutcliffe (Brussels) Has Dirac’s 1929 claim been substantiated and is Chemistry now just a branch of applied mathematics?
  • Coffee served in Common Room
  • 10:30-11:15 Werner Kutzelnigg (Bochum), Lecture 1 Rate of convergence of expansions in a Gaussian basis
  • 11:15-12:00 Claude LeBris (ENPC Paris), Lecture 1 Mathematical and numerical analysis for ab initio computational chemistry
  • Lunch break
  • 14:00-14:30 Peter Gill (Australian National University) Describing electron correlation in position and momentum spaces
  • 14:30-15:00 Heinz-Jürgen Flad (Max Planck Institute Leipzig) Wavelet Approach to Electron Correlations
  • 15:00-15:30 Jeppe Olsen (Aarhus) Converging density parameter equations : A study of extremely ill-conditioned equations
  • Tea served in Common Room
  • 16:15-17:00 Peter Taylor (Warwick), Lecture 1 Wave functions and density matrices
  • 17:00-17:30 John Coleman (Queens University, Kingston, Canada) N-representability, Energy and Transitins for systems of Fermions or Bosons
  • 18:00 Wine reception and buffet dinner served in Common Room

TUESDAY 14 December 2004

  • 9:15-10:00 Werner Kutzelnigg (Bochum), Lecture 2 The partial wave expansion for atomic states. Unnatural parity states and Hund’s rules
  • Coffee served in Common Room
  • 10:30-11:15 Peter Taylor (Warwick), Lecture 2 Wave functions and density matrices
  • 11:15-12:00 Claude LeBris (ENPC Paris), Lecture 2 Mathematical and numerical analysis for ab initio computational chemistry
  • Lunch break
  • 14:00-14:30 Peter Knowles (Cardiff) TBA
  • 14:30-15:00 Mathieu Lewin (Copenhagen) On the computation of excited states with multiconfiguration methods
  • 15:00-15:45 Claude LeBris (ENPC Paris), Lecture 3 Mathematical and numerical analysis for ab initio computational chemistry
  • Tea served in Common Room
  • 16:15-16:45 Fred Manby (Bristol) Explicit correlation for high accuracy electronic structure theory
  • 16:45-17:15 Harry Yserentant (TU Berlin) The regularity of electronic wavefunctions in Hilbert spaces of mixed derivatives and their meaning for quantum chemistry
  • 19:30 Dinner at the Clarendon House Hotel, High Street, Kenilworth.

WEDNESDAY 15 December 2004

  • 9:15-10:00 Werner Kutzelnigg (Bochum), Lecture 3 The Nooijen conjecture, a detective story
  • Coffee served in Common Room
  • 10:30-11:00 Stefan Teufel (Warwick) Propagation through conical crossings: a rigorous surface hopping algorithm
  • 11:00-11:30 Francois Lodier (ENPC Paris) Recovering chemical structure of a molecular system from the wave function
  • 11:30-12:00 John Morgan III (Delaware) Cusps and Electronic Correlation
  • Lunch break
  • 14:00-14:30 Eric Séré (Paris Dauphine) The Dirac-Fock and Bogoliubov-Dirac-Fock models in relativistic quantum chemistry
  • 14:30-15:00 David Tozer (Durham) Challenges in Density Functional Theory
  • 15:00-15:30 Per-Ake Malmqvist (Lund) Studies in Density Matrix Functional Theory
  • Tea served in Common Room
  • 16:15-16:45 Thomas Østergaard Sørensen (Munich) Regularity of atomic and molecular Coulombic eigenfunctions and associated electron densities
  • 16:45-17:30 Peter Taylor (Warwick), Lecture 3 Wave functions and density matrices

Address:
Mathematics Research Centre
University of Warwick
Coventry CV4 7AL - UK

Fax:
+44 (0)24 7652 3548

Phone:
+44 (0)24 7652 4403

E-Mail:
mrc@maths.warwick.ac.uk

How to get to Warwick

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