Conference Service Mandl

abstract: For its XIVth edition the prestigious Strasbourg seminar, now known as European Seminars on Computational Methods in Quantum Chemistry, finally visits Italy. And it lands in an (hopefully) sunny Island in the middle of the Mediterranean see, facing the coasts of Tuscany on one side, and beholding from not so far away the profile or Corsica on the other side. The Program will be organized around Sessions, much along the example of the previous meetings. We envisage a total of Max 36 oral contributions. There will space for a Poster session, with Posters that will most likely remain on display for the whole Seminar.

abstract: The 11th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN11) will be held at the National Sun Yat-sen University in Kaohsiung of Taiwan on Nov. 3~5, 2008 and will be preceded by two pre-workshop lectures on Quantum Monte Carlo given by professor Claudia Fillipi on the afternoon prior to the workshop.

This workshop is an annual series beginning in 1998 to provide a forum for discussing all important issues in physics, chemistry, biology and materials science using first-principles electronic structure calculations. The primary purpose of the workshop is to offer an opportunity for exchanging ideas and enjoying in-depth discussion on the methodology and its applications as well as promoting collaborations between participants. The majority of the participants are expected to come from Asia while scientists from other regions are also very welcome. Every time three to five leading scientists from outside of Asia are invited. Following the last Asian Workshop held in Hiroshima University, there will be a competition for the best posters.

abstract: Physical theories of solvation and their approximate numerical solution have advanced significantly in recent years. Solvation properties of biomolecules are critical to their biological activity. The extent to which water molecules play a structural role in biomolecules is known to be extensive, yet not fully explored. Moreover, the desolvation of biomolecules is required for ligand association, as must occur in signaling, formation of complexes, drug binding and catalysis. Many current, commonly used tools are either insufficiently accurate, or too expensive to be used routinely, or both. A central interest is the development of new theoretical techniques with both improved accuracy and cost efficiency. A number of different physical formulations of solvation are currently under consideration in the literature. These include molecular simulations, density functionals, integral equations, and continuum electrostatics. Each has its own profile in terms of biophysical rigor and computational efficiency.

This workshop will highlight recent advances in both the derivation of physical formulations as well as in the formulation of approximate solutions to the various models. Some methods deal directly with particle trajectories while others involve direct calculations of the probability distributions. Often the results of trajectories are put into the form of distribution functions. Most mechanical averages and fluctuations are easily extracted from moment integrals over such distributions and so it is natural that they become the central objects for comparison.

abstract: The conference is designed to span a wide range of computational biology and chemistry at the cutting edge, encompassing the rational design of novel enzymes, drugs, catalysts and materials.

abstract: There have been enormous recent advances in our ability to produce and trap samples of translationally cold molecules (below 1 K) and ultracold molecules (below 1 mK). Molecules such as NH3, OH and NH have been cooled from room temperature to the milliKelvin regime by a variety of methods including buffer-gas cooling and Stark deceleration. Molecules have also been produced in ultracold atomic gases by photoassociation and magnetoassociation of pairs of atoms. Bose-Einstein condensates have been produced for dimers of both bosonic and fermionic alkali metal atoms, and the first signatures of ultracold triatomic and tetraatomic molecules have been observed.

The new capabilities open up many exciting prospects, including:

The study of collision processes in unprecedented detail using cooled or velocity-controlled species

The use of cold molecules in high-precision measurement to observe fundamentally important quantities

The production of quantum gases of dipolar molecules, which would exhibit many new properties

The use of cold molecules as qubits in quantum computing

Controlled ultracold chemistry, in which controlled chemical changes are achieved coherently for large samples using external fields.