Fifth European Workshop on Quantum Systems in Chemistry and Physics, April 13-18, 2000 Uppsala
Thursday April 13, 2000
15.30-18.30 Registration
18.00-21.00 Buffet Dinner
19.00-20.45 Opening Session
Chair: E. Brändas
19.00-19.15 Opening Comments
19.15-19.30 G. Rivière European Commission
Chemistry in COSTand other programmes in Europe
19.30-19.45 O. Goscinski
The Löwdin Lectureship
19.45-20.45 J. P. Dahl
Density Matrices and Phase-Space Functions
Friday, April 14, 2000
09.00-12.00 Density Matrices and Density Functionals (DMF)
Chair: J. Maruani
09.00-09.25 J. Ladik
Correlation Corrected HF and DFT Computations on Periodic Polymers
09.25-09.50 C. Valdemoro
Advances in the Contracted Schrödinger Equation Iterative Solution
09.50-10.15 N. Capron
DFT Study of Defects in Germania and Silica
10.15-10.45 Coffee Break
10.45-11.10 J.Vaara
Density-functional calculations of the NMR shielding and EPR g-tensors using spin-orbit pseudopotentials
11.10-11.35 A. Nagy
Theory for a Single Excited State
11.35-12.00 Y. Delchev
On a Consistent Derivation of Atomic Energy Shell Corrections
12.00-12.05 Short Break
12.05-13.30 Poster Previews A
Chair: R. Lefebvre
13.30-14.30 Lunch
14.30-17.30 Electron Correlation Treatments (ECT)
Chair: S. Wilson
14.30-14.55 R. Bartlett
Ab Initio DFT or New Development in Coupled-Cluster Theory
14.55-15.20 U. Kaldor
Intermediate Hamiltonian Coupled Cluster Method
15.20-15.45 S. Rettrup
Some Graphical Techniques in Many-Electron Theory
15.45-16.15 Coffee Break
16.15-16.40 I. Hubac
Multireference Brillouin-Wigner Methods for Many-Body Systems
16.40-17.05 V. Ortiz
Adiabatic Electron Binding Energies from Electron Propagator Calculations
17.05-17.30 B. Zapol
Gauge Transformations of Electron Group Functions and Generalisation of Pseudopotentials
17.30-17.45 Break
17.45-18.10 J. Avery
Many-Electron Sturmian Basis Sets
18.10-18.35 V. Aquilanti
The Hyperquantization Algorithm Calculations of State-to State Cross Sections for Three Atom Reactions
18.35-19.00 I. Kaplan
The Nature of Binding in Clusters with Closed-Valence- Subshell Atoms
19.00-20.00 Dinner
20.00-23.00 Poster Session A
Saturday, April 15, 2000
09.00-12.00 Valence Theory (VT)
Chair: Y. Smeyers
09.00-09.25 B. Silvi
The topological theory of Chemical bonding: A Mathematical Model of the Lewis Theory
09.25-09.50 D. Cooper
Recent Application of Spin-Coupled Valence Bond Theory
09.50-10.15 H. Chojnacki
Multideterminental Description of Model Molecules System
10.15-10.45 Coffee Break
10.45-13.30 Relativistic Formulations and Effect (RFE)
Chair: U. Kaldor
10.45-11.10 Y. Ishikawa
Relativistic Multireference Perturbation Theory Calculations of Magnetic Dipole and Electric Quadrupole Transition Rates for Heavy-Atom Systems
11.10-11.35 A. Glushkov
Atomic and Molecular Systems in the Intense and Superintense Electric , Magnetic and Laser Field: New Quantum Approaches
11.35-12.00 B. Minaev
Spin Uncoupling in Chemical Reactions
12.00-12.15 Break
12.15-12.40 S. Wilson
The Dirac Equation in the Algebraic Approximation. A Comparison of Molecular Finite Difference and Finite Basis Set Calculations Using Distributed Gaussian Basis Sets
12.40-13.05 W. Liu
Relativistic MCSCF by Means of Quasi-Degenerate Direct Perturbation Theory: Theory and Application
13.05-13.30 R. Szmytkowski
The Dirac-Coulomb Sturmian Basis Sets
13.30-14.30 Lunch
14.30-17.00 Nuclear Motion (NM)
Chair: O. Goscinski
14.30-14.55 B.Sutcliffe
Some Mathematical Problems in the Description of Dissociating Molecules
14.55-15.20 M. Villa
Dynamical Study of TriMethylAmine by Means of The Non- rigid Group Theory
15.20-15.45 J. Maruani
Supershell quantization of staggering
patterns in the rotational bands of the iodine molecule
15.45-16.15 Coffee Break
16.15-16.40 D. Moule
A Computer Simulation Of The Ring Puckering And Oxygen Wagging Dynamics In The Ground Electronic State Of Cyclobutanone
16.40-17.05 M. Senent Diaz
Ab Initio Determination of the Far Infrared Spectra of Some Isotopic Varieties of Ethanol. Ab Initio Harmonic Analysis of the Large Amplitude Motions in Ethanol Dimers
17.05-17.30 Y. Smeyers
Influence of the Vibrational Zero Point Correction on the Amine Inversion Barrier and the FIR Spectrum of Methylamine
17.30-17.45 Break
17.45-19.00 Computational Chemistry (CC)
Chair: I. Hubac
17.45-18.10 E. Kryachko
Tautomers of Uracil and their Intercation with Water
18.10-18.35 V. Glushkov
Asymtotic Method of Projecting states and its application to the excited state problem.
18.35-19.00 E. S. Apostolova
Parameter D of the Morse Potential as a New Index of Reactivity for Estimation of Energy of the Localized Bond in a Molecule from an Vibration Spectrum
19.00-20.00 Dinner
Sunday, April 16, 2000
10.00-16.00 Sightseeing, free activities
19.00-22.00 Banquet
After Dinner Speaker: P. Pyykkö
Stanislaw Jerzy Lec and quantum chemistry
Monday, April 17
09.00-12.00 Response Theory I (RT)
Chair: B. Sutcliffe
09.00-09.25 H. Ågren
Femtosecond Dynamics of Core Excitation Processes
09.25-09.50 I. Martin
Similarities in the Rydberg Spectra of Isovalent Radicals of Chemical Interest
09.50-10.15 M. Ivanov
Finite-difference Calculations for Atoms and Diatomic Molecules in Strong Magnetic and Static Electric Fields
10.15-10.45 Coffee Break
10.45-11.10 Y. Komninos
Molecular Shape, Shape of the Geometrically Active Atomic States and Hybridization
11.10-11.35 T. Pedersen
Non-orthogonal Orbital Optimized Coupled Cluster (NOCC) Linear Response Theory
11.35-12.00 S. Malinovskaya
Laser-Nuclear-Molecular Quantum Chemistry and Spectroscopy - New Trend in Quantum Chemistry and Spectroscopy
12.00-12.15 Short Break
12.15-13.30 Response Theory II (RT)
Chair: I. Martin
12.15-12.40 R. Lefebvre
Field Assisted Tunneling in Nanostructures
12.40-13.05 P. Mukherjee
Correlation Effects in Doubly Excited Levels of Atoms
13.05-13.30 A. Kamenski
Hydrogen Line Intensity Variation in a Field of a Point Charge
13.30-14.30 Lunch
14.30-16.00 Poster Previews B
Chair: E. Brändas
16.00-16.30 Coffee Break
16.30-19.00 Condensed Matter (CM)
Chair: H. Ågren
16.30-16.55 V. Srivastava
Hidden New Information in Löwdin and other Orthogonalization Methods
16.55-17.20 V. Mujica
Coulomb Effects on Molecular Conductance
17.20-17.45 C. Martinsky
Structure and Bonding in Fe3(CO)12 Cluster : an ELF Analysis
17.45-18.10 E. Bittner
Exciton Localization and Recombination Dynamics in Conjugated Polymer Systems
18.10-18.35 C. Minot
Modelling of the Ziegler-Natta Reaction on Bimetallic Clusters
18.35-19.00
19.00-20.00 Dinner
20.00-23.00 Poster Session B
Tuesday, April 18
09.00-10.45 Chemical Reactions (CR)
Chair: C. Minot
09.00-09.25 A. Varandas
Generalized Born-Oppenheimer Approximation and the Geometric Phase Effect: Nuclear Dynamics in the Vicinity of a Crossing Seam
09.25-09.50 U. Saalmann
Reaction Dynamics of Metallic Clusters Colliding with Atoms
09.50-10.15 To be announced
10.15-10.40 To be announced
10.40-11.15 Coffee Break
11.15-12.00 J. P. Dahl
On the Cultivation of Concepts in Quantum Chemistry
12.00-12.15 Short Break
12.15-13.30 Local Organiser
Summary
13.30-14.30 Lunch