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	Gross	Broer	Minot
9:30 - 10:00		Witek	Calaminici	Daul	Markovits
10:00 - 10:30		Cioslowski	Fuentealba	Helgaker	Chen
10:30 - 11:00		Break	Break	Break	Break
11:00 - 11:30		Okopinska	Yang	Borgis	Hiberty
11:30 - 12:00		Causa	Görling	Dobson	Braida
12:00 - 12:30		Wesolowski	Chermette	Frauenheim	Derat
12:30 - 13:00		Chan	Grabowski	Kronik	Salahub
13:00 - 15:00		Lunch	Lunch	Lunch	Lunch
15:00 - 15:30		Ernzerhof	Excursion to Patan	Delgado Barrio	Excursion to Bodhnath
15:30 - 16:00		Scuseria		Carniato
16:00 - 16:30	Welcome	van Aggelen		Martin Pendas
16:30 - 17:0		Piris		Cardenas
17:00 - 17:30	Opening	Break		Break
17:30 - 18:00	Malrieu	Ayers		Graovac
18:00 - 18:30	Harris	Russo		Schwerdtfeger
18:30 - 19:00	Mukherjee	Bultinck		Liu
19:00 - 19:30	Schwarz	Baer		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

1. Deba B. Khadka: Optical model calculation of the total Penning ionization cross sections of Ne(3P1) by O2
2. Claire C. Ralph: Time Evolution of Matrix Product States and its Application to NMR

Abstracts

Go to the page of abstracts

Mt Everest, Lhotse and Cholatse seen from Renjo La