Discussion:Kathmandu Workshop 2012

Kathmandu 2012 Workshop on Theoretical Chemistry: Atoms, molecules and solids: models and concepts

Program:

• 30 April 2012: Arrival
• 4 May 2012: Departure

Participants :

• Helen van Aggelen email
• Paul Ayers email
• Roi Baer email
• Daniel Borgis email
• Benoit Braida email
• Patrick Bultinck email
• Ramon Carbó-Dorca email
• Carlos Cardenas email
• Mauro Causa email
• Guanhua Chen email
• Jerzy Cioslowsky email
• Claude Daul email
• Etienne Derat email
• John Dobson email
• Matthias Ernzerhof email
• Thomas Frauenheim email
• Patricio Fuentealba email
• Trygve Helgaker email
• Philippe Hiberty email
• Jacek Karwowski email
• Wenjian Liu email
• Alexis Markovits email
• Christian Minot email
• Debashis Mukherjee email
• Mario Piris email
• Dennis Salahub email
• Andreas Savin email
• W.H.E. Schwarz email
• Peter Schwerdtfeger email
• Gustavo Scuseria email
• Kalidas Sen email
• Tomasz Wesolowski email
• Weitao Yang email

Talks :

• Helen van Aggelen: Variational optimization of second order density matrices for chemistry
• 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
• Patrick Bultinck: Chemical verification of new quantum chemical methods
• Carlos Cardenas: Navigating the Hard-Soft Acids-Bases Principle
• Mauro Causa: Locality and non-locality. It is possible to cut a system governed by quantum mechanics
• Guanhua Chen: Penetrating 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: TBA (vdW)
• Matthias Ernzerhof: Non-Hermitian quantum mechanics and density functional theory
• Thomas Frauenheim: TBA
• Patricio Fuentealba: The richness of the dynamics of clusters and molecules
• Trygve Helgaker: Density-functional theory in magnetic fields
• Philippe Hiberty: Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
• Wenjian Liu: Relativistic correlation
• Alexis Markovits: The Active Role of the Surface in Heterogeneous Catalysis
• Christian Minot: Reducibility of metal oxides
• Debashis Mukherjee: Reflections on interplay of dynamical and static correlations : paradigms and approaches
• 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

Practical information (hotel)