The Mathematics of Quantum Systems
Workshop on
Mathematical challenges in quantum chemistry
1315 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
 9:1510:00 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
 10:3011:15 Werner Kutzelnigg (Bochum), Lecture 1 Rate of convergence of expansions in a Gaussian basis
 11:1512:00 Claude LeBris (ENPC Paris), Lecture 1 Mathematical and numerical analysis for ab initio computational chemistry
 Lunch break
 14:0014:30 Peter Gill (Australian National University) Describing electron correlation in position and momentum spaces
 14:3015:00 HeinzJürgen Flad (Max Planck Institute Leipzig) Wavelet Approach to Electron Correlations
 15:0015:30 Jeppe Olsen (Aarhus) Converging density parameter equations : A study of extremely illconditioned equations
 Tea served in Common Room
 16:1517:00 Peter Taylor (Warwick), Lecture 1 Wave functions and density matrices
 17:0017:30 John Coleman (Queens University, Kingston, Canada) Nrepresentability, Energy and Transitins for systems of Fermions or Bosons
 18:00 Wine reception and buffet dinner served in Common Room
TUESDAY 14 December 2004
 9:1510:00 Werner Kutzelnigg (Bochum), Lecture 2 The partial wave expansion for atomic states. Unnatural parity states and Hund’s rules
 Coffee served in Common Room
 10:3011:15 Peter Taylor (Warwick), Lecture 2 Wave functions and density matrices
 11:1512:00 Claude LeBris (ENPC Paris), Lecture 2 Mathematical and numerical analysis for ab initio computational chemistry
 Lunch break
 14:0014:30 Peter Knowles (Cardiff) TBA
 14:3015:00 Mathieu Lewin (Copenhagen) On the computation of excited states with multiconfiguration methods
 15:0015:45 Claude LeBris (ENPC Paris), Lecture 3 Mathematical and numerical analysis for ab initio computational chemistry
 Tea served in Common Room
 16:1516:45 Fred Manby (Bristol) Explicit correlation for high accuracy electronic structure theory
 16:4517:15 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
 9:1510:00 Werner Kutzelnigg (Bochum), Lecture 3 The Nooijen conjecture, a detective story
 Coffee served in Common Room
 10:3011:00 Stefan Teufel (Warwick) Propagation through conical crossings: a rigorous surface hopping algorithm
 11:0011:30 Francois Lodier (ENPC Paris) Recovering chemical structure of a molecular system from the wave function
 11:3012:00 John Morgan III (Delaware) Cusps and Electronic Correlation
 Lunch break
 14:0014:30 Eric Séré (Paris Dauphine) The DiracFock and BogoliubovDiracFock models in relativistic quantum chemistry
 14:3015:00 David Tozer (Durham) Challenges in Density Functional Theory
 15:0015:30 PerAke Malmqvist (Lund) Studies in Density Matrix Functional Theory
 Tea served in Common Room
 16:1516:45 Thomas Østergaard Sørensen (Munich) Regularity of atomic and molecular Coulombic eigenfunctions and associated electron densities
 16:4517:30 Peter Taylor (Warwick), Lecture 3 Wave functions and density matrices

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