Program of the Kathmandu 2012 Workshop

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Bodhnath Stupa

New Schedule not finished

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

Abstracts

Abstracts will be uploaded soon

Old Schedule

Monday April 30 Tuesday May 1 Wednesday 2 May Thursday 3 May Friday 4 May
8:30 - 9:00 Malrieu Schwarz Helgaker Ayers
9:00 - 9:30 Harris Bultinck Baer Cardenas
9:30 - 10:00 Causa Schwerdtfeger Borgis Markovits
10:00 - 10:30 Braida Mukherjee Piris Martin Pendas
10:30 - 11:00 Break Break Break Break
11:00 - 11:30 Chen Liu Grabowski Alikhani
11:30 - 12:00 Cioslowsky Scuseria van Aggelen Carniato
12:00 - 12:30 Okopinska Pal Wesolowski Yang
12:30 - 13:00 Ernzerhof Graovac Frauenheim Salahub
13:00 - 15:00 Lunch Lunch Lunch Lunch
15:00 - 15:30 Excursion to Patan Kronik Excursion to Bodhnath Departure
15:30 - 16:00 Fuentealba
16:00 - 16:30 Hiberty
16:30 - 17:00 Daul
17:00 - 17:30 Welcome Break
17:30 - 18:00 Minot
18:00 - 18:30 Derat
18:30 - 19:000 Dobson
19:00 - 19:30 Broer
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. Carlos Cardenas: Navigating the Hard-Soft Acids-Bases Principle
  10. Stephane Carniato: How RIXS and theory can be combined to measure the electronegativity
  11. Mauro Causa: Locality and non-locality. It is possible to cut a system governed by quantum mechanics
  12. Guanhua Chen: Penetrating a potential barrier one hundred percent
  13. Jerzy Cioslowski: All you always wanted to know about many-electron harmonium atoms
  14. Claude Daul: Prediction of single-molecular magnets with open d- or f-shells by theoretical calculations
  15. Etienne Derat: Models for complex bioinorganic systems: a tool for future design?
  16. John Dobson: Dispersion Forces
  17. Matthias Ernzerhof: Non-Hermitian quantum mechanics and density functional theory
  18. Thomas Frauenheim: DFTB - Recent methodological extensions, applications and challenges
  19. Patricio Fuentealba: The richness of the dynamics of clusters and molecules
  20. Irek Grabowski: Impact of the correlation effects on the KS DFT potentials, energies and densities
  21. Ante Graovac: On topology versus geometry in molecules
  22. Frank Harris: Fully Correlated Wavefunctions for Small Atoms
  23. Trygve Helgaker: The universal density functional in external magnetic field
  24. Philippe Hiberty: Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
  25. Leeor Kronik: Understanding photoelectron spectroscopy from first principles - progress and challenges
  26. Wenjian Liu: Relativistic correlation
  27. Jean-Paul Malrieu: Scale changes and reduction of the degrees of freedom in wave-function calculations
  28. Alexis Markovits: The Active Role of the Surface in Heterogeneous Catalysis
  29. Ángel Martín Pendás: Fluctuation of electron populations and chemical bonding
  30. Christian Minot: Reducibility of metal oxides
  31. Debashis Mukherjee: Reflections on interplay of dynamical and static correlations : paradigms and approaches
  32. Anna Okopinska: Entanglement in natural and artificial atoms and molecules
  33. Sourav Pal: Coupled cluster theory: stationary or non-stationary?
  34. Mario Piris: Can NOFT bridge the gap between DFT and WFT?
  35. Dennis Salahub: Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
  36. W.H.E. Schwarz: Descriptive and Explanative Concepts of Theory for Chemistry
  37. Peter Schwerdtfeger: Beyond the Periodic Table – Going for the Superheavy Elements /
  38. Gustavo Scuseria: Symmetry breaking & restoration
  39. Tomasz Wesolowski: Joining seamlessly microscopic and macroscopic levels of description of matter: challenges and perspectives for modelling methods based on Frozen-Density Embedding Theory
  40. Weitao Yang: TBA

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Mt Everest, Lhotse and Cholatse seen from Renjo La

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