Program of the Kathmandu 2012 Workshop

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Bodhnath Stupa

Schedule (will be modified)

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 Witek
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 Delgado Barrio Excursion to Bodhnath
15:30 - 16:00 Dobson Chan
16:00 - 16:30 Welcome Kronik Gross
16:30 - 17:00 Carniato Görling
17:00 - 17:30 Opening Break Break
17:30 - 18:00 Malrieu Hiberty Calaminici
18:00 - 18:30 Harris Braida Russo
18:30 - 19:00 Mukherjee Schwerdtfeger Chermette
19:00 - 19:30 Schwarz Liu Discussions / Posters
20:00 - 20:30
20:30 - Conference dinner

Speakers and titles of the talks

  1. Helen van Aggelen: Variational optimization of second order density matrices for chemistry
  2. Paul Ayers: What Should One Do When Electronic Structure Methods Aren’t Good Enough? Machine-Learning Methods for Molecular Properties
  3. Roi Baer: Dogmatic and Pragmatic Spirits in Density Functional Theory
  4. Daniel Borgis: Classical Density Functional Theory and its Application to Chemistry
  5. Benoit Braida: Recent trends in ab initio Valence Bond methods
  6. Ria Broer: First principles Studies of Magnetic Interactions in Molecules and Solids
  7. Patrick Bultinck: Chemical verification of new quantum chemical methods
  8. Patrizia Calaminici: Finite Systems Properties from Born-Oppenheimer Molecular Dynamics
  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. Garnet Chan: Quantum embedding theories
  13. Guanhua Chen: Penetrating a potential barrier one hundred percent
  14. Henry Chermette: The Gradient-Regulated Connection of Generalized Gradient Exchange Functionals: interest and limitations
  15. Jerzy Cioslowski: All you always wanted to know about many-electron harmonium atoms
  16. Claude Daul: Prediction of single-molecular magnets with open d- or f-shells by theoretical calculations
  17. Gerardo Delgado Barrio: Theoretical studies of Helium clusters doped with diatomic molecules
  18. Etienne Derat: Models for complex bioinorganic systems: a tool for future design?
  19. John Dobson: Dispersion Forces
  20. Matthias Ernzerhof: Non-Hermitian quantum mechanics and density functional theory
  21. Thomas Frauenheim: DFTB - Recent methodological extensions, applications and challenges
  22. Patricio Fuentealba: The richness of the dynamics of clusters and molecules
  23. Andreas Gorling: The adiabatic-connection dissipation-fluctuation theorem as route to a new generation of density-functional methods: perspectives and challenges
  24. Irek Grabowski: Impact of the correlation effects on the KS DFT potentials, energies and densities
  25. Ante Graovac: On topology versus geometry in molecules
  26. Frank Harris: Fully Correlated Wavefunctions for Small Atoms
  27. Hardy Gross: Exact factorisation of the electron-nuclear wave function: A fresh look on potential energy surfaces and the semi-classical treatment of nuclei
  28. Trygve Helgaker: The universal density functional in external magnetic field
  29. Philippe Hiberty: Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
  30. Leeor Kronik: Understanding photoelectron spectroscopy from first principles - progress and challenges
  31. Wenjian Liu: Relativistic correlation
  32. Jean-Paul Malrieu: Scale changes and reduction of the degrees of freedom in wave-function calculations
  33. Alexis Markovits: The Active Role of the Surface in Heterogeneous Catalysis
  34. Ángel Martín Pendás: Fluctuation of electron populations and chemical bonding
  35. Christian Minot: Reducibility of metal oxides
  36. Debashis Mukherjee: Reflections on interplay of dynamical and static correlations : paradigms and approaches
  37. Anna Okopinska: Entanglement in natural and artificial atoms and molecules
  38. Sourav Pal: Coupled cluster theory: stationary or non-stationary?
  39. Mario Piris: Can NOFT bridge the gap between DFT and WFT?
  40. Nino Russo: How to choose the exchange-correlation potential for different systems or processes: menu à la carte ou menu du jour ?
  41. Dennis Salahub: Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
  42. W.H.E. Schwarz: Descriptive and Explanative Concepts of Theory for Chemistry
  43. Peter Schwerdtfeger: Beyond the Periodic Table – Going for the Superheavy Elements
  44. Gustavo Scuseria: Symmetry breaking & restoration
  45. Tomasz Wesolowski: Joining seamlessly microscopic and macroscopic levels of description of matter: challenges and perspectives for modelling methods based on Frozen-Density Embedding Theory
  46. Henryk Witek: Exact solution of Schrodinger equation for helium: how far are we?
  47. Weitao Yang: Fukui functions: Analytic evaluation and new exact conditions from the flat plans.

Posters

Deba B. Khadka: Optical model calculation of the total Penning ionization cross sections of Ne(3P1) by O2

Abstracts

The abstracts will be uploaded soon

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Mt Everest, Lhotse and Cholatse seen from Renjo La

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