Program of the Kathmandu 2012 Workshop

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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: 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

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Mt Everest, Lhotse and Cholatse seen from Renjo La

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