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	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. 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