Program of the Kathmandu 2012 Workshop

Bodhnath Stupa

New Schedule not finished

	Monday April 30	Tuesday May 1	Wednesday 2 May	Thursday 3 May	Friday 4 May
8:30 - 9:00		Mukherjee	Carniato
9:00 - 9:30		Pal	Chen	Baer	Cardenas
9:30 - 10:00		Scuseria	Schwerdtfeger	Borgis	Markovits
10:00 - 10:30		Bultinck	Causa	Piris	Martin Pendas
10:30 - 11:00		Break	Break	Break	Break
11:00 - 11:30		van Aggelen	Liu	Grabowski	Alikhani
11:30 - 12:00		Okopinska	Cioslowski
12:00 - 12:30		Ernzerhof	Braida	Wesolowski	Yang
12:30 - 13:00			Graovac	Frauenheim
13:00 - 15:00		Lunch	Lunch	Lunch	Lunch
15:00 - 15:30		Excursion to Patan	Kronik	Excursion to Bodhnath	Departure
15:30 - 16:00			Fuentealba
16:00 - 16:30	Welcome		Hiberty
16:30 - 17:00			Daul
17:00 - 17:30	Agrawal		Break
17:30 - 18:00	Malrieu		Minot
18:00 - 18:30	Harris		Derat
18:30 - 19:00	Salahub		Dobson
19:00 - 19:30	Schwarz		Broer
20:00 -			Conference dinner

Abstracts

Abstracts

Old Schedule

	Monday April 30	Tuesday May 1	Wednesday 2 May	Thursday 3 May	Friday 4 May
8:30 - 9:00		Malrieu	Schwarz	Helgaker	Ayers
9:00 - 9:30		Harris	Bultinck	Baer	Cardenas
9:30 - 10:00		Causa	Schwerdtfeger	Borgis	Markovits
10:00 - 10:30		Braida	Mukherjee	Piris	Martin Pendas
10:30 - 11:00		Break	Break	Break	Break
11:00 - 11:30		Chen	Liu	Grabowski	Alikhani
11:30 - 12:00		Cioslowsky	Scuseria	van Aggelen	Carniato
12:00 - 12:30		Okopinska	Pal	Wesolowski	Yang
12:30 - 13:00		Ernzerhof	Graovac	Frauenheim	Salahub
13:00 - 15:00		Lunch	Lunch	Lunch	Lunch
15:00 - 15:30		Excursion to Patan	Kronik	Excursion to Bodhnath	Departure
15:30 - 16:00			Fuentealba
16:00 - 16:30			Hiberty
16:30 - 17:00			Daul
17:00 - 17:30	Welcome		Break
17:30 - 18:00			Minot
18:00 - 18:30			Derat
18:30 - 19:000			Dobson
19:00 - 19:30			Broer
20:00 -			Conference dinner

Speakers and titles of the talks

• Helen van Aggelen: Variational optimization of second order density matrices for chemistry
• Esmail Alikhani: Intermolecular hydrogen bonding and DFT: when does it work?
• Paul Ayers: What Should One Do When Electronic Structure Methods Aren’t Good Enough? Machine-Learning Methods for Molecular Properties
• Roi Baer: Dogmatic and Pragmatic Spirits in Density Functional Theory
• Daniel Borgis: Classical Density Functional Theory and its Application to Chemistry
• Benoit Braida: Recent trends in ab initio Valence Bond methods
• Ria Broer: First principles Studies of Magnetic Interactions in Molecules and Solids
• Patrick Bultinck: Chemical verification of new quantum chemical methods
• Carlos Cardenas: Navigating the Hard-Soft Acids-Bases Principle
• Stephane Carniato: TBA
• Mauro Causa: Locality and non-locality. It is possible to cut a system governed by quantum mechanics
• Guanhua Chen: Penetrating a potential barrier one hundred percent
• Jerzy Cioslowsky: All you always wanted to know about many-electron harmonium atoms
• Claude Daul: Prediction of single-molecular magnets with open d- or f-shells by theoretical calculations
• Etienne Derat: Models for complex bioinorganic systems: a tool for future design?
• John Dobson: Dispersion Forces
• Matthias Ernzerhof: Non-Hermitian quantum mechanics and density functional theory
• Thomas Frauenheim: TBA
• Patricio Fuentealba: The richness of the dynamics of clusters and molecules
• Irek Grabowski: Impact of the correlation effects on the KS DFT potentials, energies and densities
• Ante Graovac: On topology versus geometry in molecules
• Frank Harris: Fully Correlated Wavefunctions for Small Atoms
• Trygve Helgaker: The universal density functional in external magnetic field
• Philippe Hiberty: Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
• Leeor Kronik: Understanding photoelectron spectroscopy from first principles - progress and challenges
• Wenjian Liu: Relativistic correlation
• Jean-Paul Malrieu: Scale changes and reduction of the degrees of freedom in wave-function calculations
• Alexis Markovits: The Active Role of the Surface in Heterogeneous Catalysis
• Ángel Martín Pendás: Fluctuation of electron populations and chemical bonding
• Christian Minot: Reducibility of metal oxides
• Debashis Mukherjee: Reflections on interplay of dynamical and static correlations : paradigms and approaches
• Anna Okopinska: Entanglement in natural and artificial atoms and molecules
• Sourav Pal: Coupled cluster theory: stationary or non-stationary?
• Mario Piris: Can NOFT bridge the gap between DFT and WFT?
• Dennis Salahub: Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
• W.H.E. Schwarz:

                          Descriptive and Explanative Concepts of Theory for Chemistry /
                          Unusual Bonding by the 5f-6d-6p-7s Valence Shell of Actinoids

• Peter Schwerdtfeger:

                          High Pressure Simulations – Squeezing the Hell out of Atoms / 
                          TOWARDS THE FIRST MEASUREMENT OF PARITY VIOLATION IN CHIRAL MOLECULES – NEW ATTEMPTS AND FUTURE PROSPECTIVE / 
                          Toward an Accurate Description of Rare Gas Phases / 
                          Beyond the Periodic Table – Going for the Superheavy Elements / 
                          The Pseudopotential Approximation / 
                          Bound state quantum electrodynamics for the valence shell in heavy many-electron atoms/
                          Beyond the Standard Model - the Variation of Fundamental Constants in Space-Time

• Gustavo Scuseria: Symmetry breaking & restoration
• Tomasz Wesolowski: Joining seamlessly microscopic and macroscopic levels of description of matter: challenges and perspectives for modelling methods based on Frozen-Density Embedding Theory
• Weitao Yang: TBA

Mt Everest, Lhotse and Cholatse seen from Renjo La