Program of the Kathmandu 2012 Workshop

Bodhnath Stupa

Schedule

Talks are scheduled in slots of 30 minutes (including discussions). However, as the program is very tight, the organizers recommend that the talks should be kept shorter. If this is achieved, there will be more time for discussions during the breaks.

	Monday April 30	Tuesday May 1	Wednesday 2 May	Thursday 3 May	Friday 4 May
9:00 - 9:30		Pal	Angel Martin Pendas	Harbola	Minot
9:30 - 10:00		Witek	Cardenas	Dobson	Markovits
10:00 - 10:30		Cioslowski	Bultinck	Grabowski	Chen
10:30 - 11:00		Break	Break	Break	Break
11:00 - 11:30		Okopinska	Kronik	Borgis	Hiberty
11:30 - 12:00		Chan	Carniato	Frauenheim	Braida
12:00 - 12:30		Wesolowski	Delgado Barrio	van Aggelen	Derat
12:30 - 13:00		Ernzerhof	Fuentealba	Piris	Salahub
13:00 - 15:00		Lunch	Lunch	Lunch	Lunch
15:00 - 15:30		Scuseria	Excursion to Patan	Broer	Excursion to Bodhnath
15:30 - 16:00		Görling		Helgaker
16:00 - 16:30	Welcome	Chermette		Schwerdtfeger
16:30 - 17:00		Break		Liu
17:00 - 17:30	Agrawal	Baer		Break
17:30 - 18:00	Malrieu	Russo		Discussions / Posters
18:00 - 18:30	Harris	Ayers
18:30 - 19:00	Schwarz
19:00 - 19:30
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. Vishwanath P. Agrawal: Theoretical Chemistry in Nepal
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: Understanding properties of conceptual DFT quantities using simple algebraic tools
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. Garnet Chan: Quantum embedding theories
12. Guanhua Chen: Penetrating a potential barrier one hundred percent
13. Henry Chermette: The Gradient-Regulated Connection of Generalized Gradient Exchange Functionals: interest and limitations
14. Jerzy Cioslowski: All you always wanted to know about many-electron harmonium atoms
15. Gerardo Delgado Barrio: Theoretical studies of Helium clusters doped with diatomic molecules
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. Andreas Gorling: The adiabatic-connection dissipation-fluctuation theorem as route to a new generation of density-functional methods: perspectives and challenges
22. Irek Grabowski: Impact of the correlation effects on the KS DFT potentials, energies and densities
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. 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. Nino Russo: How to choose the exchange-correlation potential for different systems or processes: menu à la carte ou menu du jour ?
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. Henryk Witek: Exact solution of Schrodinger equation for helium: how far are we?
42. Weitao Yang: Fukui functions: Analytic evaluation and new exact conditions from the flat plans.

Posters

1. Nasarul Islam, Altaf Hussain Pandith: Antimicrobial activity assessment of certain anilide derivatives; a DFT study
2. Deba B. Khadka: Optical model calculation of the total Penning ionization cross sections of Ne(3P1) by O2
3. Om Prakash Niraula: Survey of literature on Mathematical Chemistry
4. 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