| Saturday, 30 August 2003 | ||
21:30 |
A. Mavridis | Welcome address followed by dinner |
| Sunday, 31 August 2003 | ||
9:00-11:00 |
S. Wilson | (Chair) |
9:00-9:50 |
R. Bartlett | New Developments in Coupled-Cluster Theory: What Have We Learned? |
10:00-10:25 |
J. Pittner | Progress in the Multireference Brillouin-Wigner Coupled Cluster Method:Size-Extensivity by a Continuous Transition from BWPT to RSPT; MRCC with Iterative Connected Triple Excitations |
10:30-10:55 |
P. Maslen | Ab-initio Geometry Optimization of Biomolecules and Large Floppy Molecules via Simultaneous Optimization of Wavefunction and Geometry |
11:00-11:30 |
Coffee break | |
11:30-13:00 |
I. Hubac | (Chair) |
11:30-11:55 |
J. Harrison | On the Role of the Electron Density Difference in the Interpretation of Molecular Physics |
12:00-12:25 |
P. Karafiloglou | General order density matrices in orbital spaces and their chemical meaning |
12:30-12:55 |
M. Nascimento | What is Resonance? |
13:00-17:00 |
Lunch break | |
17:00-20:00 |
E. Brändas | (Chair) |
17:00-17:25 |
J. Maruani | An ansatz for estimating 1s, 2s and 2p core ionization energies in molecules involving heavy atoms |
17:30-17:55 |
N. Bacalis | The general Eckart theorem for excited atomic states atempted by a generalization of Laguerre orbitals |
18:00-18:30 |
Coffee break | |
18:30-18:55 |
O. Castaño | A new theoretical approach for the description of anti-Arrhenius "non-vertical" triplet energy transfer processes in terms of accurate non-adiabatic potential energy surfaces. An application to 1,3,5,7-cyclooctatetraene |
19:00-19:25 |
M. Telmini | R-matrix quantum defects of molecular hydrogen |
| 19:30-19:55 | J.-P. Julien | Density matrix approach to strongly correlated elctrons materials |
| Monday, 1 September, 2003 | ||
9:00-11:00 |
R. Bartlett | (Chair) |
9:00-9:50 |
W. Kohn | Van der Waals Energies and Time-Dependent Density Functional Theory |
10:00-10:25 |
A. Theophilou | DFT and Optimised Effective Potential Approximation with effective potential expressed as a mapping of the external potential (Applicatios to atoms and molecules) |
10:30-10:55 |
T. Gál | Differentiability of energy functionals in spin-density-functional theory |
11:00-11:30 |
Coffee break | |
11:30-13:00 |
P. Carsky | (Chair) |
11:30-11:55 |
N. Gidopoulos | An implicit correlation energy functional for parallel-spin electrons |
12:00-12:25 |
R. Lefebvre | Collapse of Transmissivity in Triple-Barriers |
12:30-12:55 |
C. Coudray | The ionisation potentials of MgO clusters containing a substitutional atom |
13:00-17:00 |
Lunch break | |
17:00-20:00 |
I. Kaplan | (Chair) |
17:00-17:25 |
E. Brändas | Are Jordan Blocks Necessary for the Interpretation of Dynamical Processes in Nature? |
17:30-17:55 |
A. Gluskov | Relativistic quantum chemistry: New QED principle for construction of relativistic orbitals basis’s |
18:00-18:30 |
Coffee break | |
18:30-18:55 |
I. Martin | Theoretical study of the photoexcitation, photoionization and photodissociation of CFC compounds in the Earth’s atmosphere |
19:00-19:25 |
S. Malinovskaya | Quantum mechanics of cooperative laser-electron-nuclear processes in molecular systems-a new trend in quantum chemistry |
19:30-19:55 |
S. Wilson | Beyond quasi-empirical quantum chemistry |
| Tuesday, 2 September, 2003 | ||
9:00-18:00 |
Excursion to Peloponnese (Epidaurus, Nauplion) [optional, free of charge] | |
18:30-20:00 |
Poster session | |
| Wednesday, 3 September, 2003 | ||
9:00-11:00 |
J. Harrison | (Chair) |
9:00-9:50 |
T. Dunning | Calculation of Molecular Binding Energies: From van der Waals Interactions to Chemical Bonds |
10:00-10:25 |
S. Xantheas | Development of the new generation of Intermolecular Interaction Potentials from First Principles Electronic Structure results: The case of Water |
10:30-10:55 |
I. Kaplan | Nature of the anion formation in clusters of the alkaline-earth elements |
11:00-11:30 |
Coffee break | |
11:30-13:00 |
S. Xantheas | (Chair) |
11:30-11:55 |
Á. Vibók | Ab-initio conical intersections for the Na+H2system: A four-state study |
12:00-12:25 |
E. Lim | Can MP2 and HFD Calculations with Small Basis Sets, and Without the BSSE Correction, Account for the Equilibrium Geometries and Binding Energies of Aromatic Clusters? |
12:30-12:55 |
R. Broer | Exchange interactions in calcium and sodium ladder vanadates |
13:00-13:25 |
M. Vipin | Efficient computing using quantum algorithms: Some glimpses |
13:30-17:00 |
Lunch break | |
17:00-20:00 |
T. Dunning | (Chair) |
17:00-17:25 |
W. Wenzel | Molecular Electronics in the weak coupling Limit |
17:30-17:55 |
D. Moule | An empirical model to simulate the anomalous vibrational state density at high excitation energies |
18:00-18:30 |
Coffee break | |
18:30-18:55 |
V. Srivastava | Novel applications of Lowdin-Orthogonalizations |
19:00-19:25 |
T. Yamabe | Characteristic electronic properties polynuclear aromatic hydrocarbons (PAHs) |
19:30-19:55 |
M. L. Senent | The roto-torsional spectrum of glycoaldehyde |
21:00 |
Banquet | |
24:00 |
End of Workshop | |
Please note that the 5 or 10 minute intervals between talks are allocated for discussion.
| Saturday, 30 | Sunday, 31 | Monday, 1 | Tuesday, 2 | Wednesday, 3 | ||
|---|---|---|---|---|---|---|
| 9:00-13:00 | Morning lectures | Morning lectures | Excursion | Morning lectures | ||
| 13:00-17:00 | Lunch break | |||||
| Welcome session (21:30-23:00) | 17:00-20:00 | Afternoon lectures | Afternoon lectures | Poster session | Afternoon lectures | |
| Time | Sunday | Monday | Wednesday | |
|---|---|---|---|---|
| 9:00-9:50 | R. Bartlett | W. Kohn | T. Dunning | |
| 10:00-10:25 | J. Pittner | A. Theofilou | S. Xantheas | |
| 10:30-10:55 | P. Maslen | T. Gal | I. Kaplan | |
| 11:00-11:30 | Coffee break | |||
| 11:30-11:55 | J. Harrison | N. Gidopoulos | A. Vibok | |
| 12:00-12:25 | P. Karafiloglou | R. Lefebvre | E. Lim | |
| 12:30-12:55 | M. A. Nascimento | C. Coudray | R. Broer | |
| 13:00-17:00 | Lunch Break | |||
| 17:00-17:25 | J. Maruani | E. Brandas | W. Wenzel | |
| 17:30-17:55 | N. Bacalis | A. Gluskov | D. Moule | |
| 18:00-18:30 | Coffee break | |||
| 18:30-18:55 | O. Castano | I. Martín | V. Srivastava | |
| 19:00-19:25 | M. Telmini | S. Malinovskaya | T. Yamabe | |
| 19:30-19:55 | J.-P. Julien | S. Wilson | M. L. Senent | |