Program of the Kathmandu 2012 Workshop

Bodhnath Stupa

Schedule

	Monday April 30	Tuesday May 1	Wednesday 2 May	Thursday 3 May	Friday 4 May
9:00 - 9:30		Pal	Broer	Graovac	Minot
9:30 - 10:00		Scuseria	Daul	Martin Pendas	Markovits
10:00 - 10:30		Bultinck	Helgaker	Cardenas	Chen
10:30 - 11:00		Break	Break	Break	Break
11:00 - 11:30		Okopinska	Yang	Wesolowski	Fuentealba
11:30 - 12:00		Cioslowski	Grabowski	Causa	Alikhani
12:00 - 12:30		van Aggelen	Baer	Frauenheim	Derat
12:30 - 13:00		Piris	Ernzerhof	Ayers	Salahub
13:00 - 15:00		Lunch	Lunch	Lunch	Lunch
15:00 - 15:30		Borgis	Excursion to Patan		Excursion to Bodhnath
15:30 - 16:00		Dobson
16:00 - 16:30	Welcome	Kronik
16:30 - 17:00		Carniato
17:00 - 17:30	Opening	Break		Break
17:30 - 18:00	Malrieu	Hiberty
18:00 - 18:30	Harris	Braida
18:30 - 19:00	Mukherjee	Schwerdtfeger		Discussions
19:00 - 19:30	Schwarz	Liu
20:00 -				Conference dinner

Speakers and titles of the talks

1. Helen van Aggelen: Variational optimization of second order density matrices for chemistry
2. Esmail Alikhani: Intermolecular hydrogen bonding and DFT: when does it work?
3. Paul Ayers: What Should One Do When Electronic Structure Methods Aren’t Good Enough? Machine-Learning Methods for Molecular Properties
4. Roi Baer: Dogmatic and Pragmatic Spirits in Density Functional Theory
5. Daniel Borgis: Classical Density Functional Theory and its Application to Chemistry
6. Benoit Braida: Recent trends in ab initio Valence Bond methods
7. Ria Broer: First principles Studies of Magnetic Interactions in Molecules and Solids
8. Patrick Bultinck: Chemical verification of new quantum chemical methods
9. Patrizia Calaminici: The title of my presentation could be: Finite Systems Properties from Born-Oppenheimer Molecular Dynamics
10. Carlos Cardenas: Navigating the Hard-Soft Acids-Bases Principle
11. Stephane Carniato: How RIXS and theory can be combined to measure the electronegativity
12. Mauro Causa: Locality and non-locality. It is possible to cut a system governed by quantum mechanics
13. Guanhua Chen: Penetrating a potential barrier one hundred percent
14. Jerzy Cioslowski: All you always wanted to know about many-electron harmonium atoms
15. Claude Daul: Prediction of single-molecular magnets with open d- or f-shells by theoretical calculations
16. Etienne Derat: Models for complex bioinorganic systems: a tool for future design?
17. John Dobson: Dispersion Forces
18. Matthias Ernzerhof: Non-Hermitian quantum mechanics and density functional theory
19. Thomas Frauenheim: DFTB - Recent methodological extensions, applications and challenges
20. Patricio Fuentealba: The richness of the dynamics of clusters and molecules
21. Irek Grabowski: Impact of the correlation effects on the KS DFT potentials, energies and densities
22. Ante Graovac: On topology versus geometry in molecules
23. Frank Harris: Fully Correlated Wavefunctions for Small Atoms
24. Trygve Helgaker: The universal density functional in external magnetic field
25. Philippe Hiberty: Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
26. Leeor Kronik: Understanding photoelectron spectroscopy from first principles - progress and challenges
27. Wenjian Liu: Relativistic correlation
28. Jean-Paul Malrieu: Scale changes and reduction of the degrees of freedom in wave-function calculations
29. Alexis Markovits: The Active Role of the Surface in Heterogeneous Catalysis
30. Ángel Martín Pendás: Fluctuation of electron populations and chemical bonding
31. Christian Minot: Reducibility of metal oxides
32. Debashis Mukherjee: Reflections on interplay of dynamical and static correlations : paradigms and approaches
33. Anna Okopinska: Entanglement in natural and artificial atoms and molecules
34. Sourav Pal: Coupled cluster theory: stationary or non-stationary?
35. Mario Piris: Can NOFT bridge the gap between DFT and WFT?
36. Dennis Salahub: Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
37. W.H.E. Schwarz: Descriptive and Explanative Concepts of Theory for Chemistry
38. Peter Schwerdtfeger: Beyond the Periodic Table – Going for the Superheavy Elements
39. Gustavo Scuseria: Symmetry breaking & restoration
40. Tomasz Wesolowski: Joining seamlessly microscopic and macroscopic levels of description of matter: challenges and perspectives for modelling methods based on Frozen-Density Embedding Theory
41. Weitao Yang: Fukui functions: Analytic evaluation and new exact conditions from the flat plans.

Abstracts

The abstracts will be uploaded soon

Mt Everest, Lhotse and Cholatse seen from Renjo La