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MOLECULAR-DYNAMICS-NEWS  September 2007

MOLECULAR-DYNAMICS-NEWS September 2007

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Subject:

Conference (1st Announcement): Mathematical/Computational Aspects of Electronic Structure Calculation

From:

Alex Brown <[log in to unmask]>

Reply-To:

Alex Brown <[log in to unmask]>

Date:

Sun, 23 Sep 2007 17:39:36 +0100

Content-Type:

text/plain

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text/plain (67 lines)

Dear All, 

   Below please find the first announcement for a conference that may be of interest to some 
members of the list. 

"Odyssey of Mathematical and Computational Aspects of Molecular Electronic Structure 
Calculation" 
June 2-5, 2008.
At the beautiful Campus Saint-Jean, University of Alberta, Edmonton, Canada. 

In June 2008, the University of Alberta's Campus Saint-Jean will host an interdisciplinary 
international conference on the application of advanced mathematical and computational 
techniques as they interface with theoretical chemistry. Invitations will be extended worldwide to 
mathematicians, chemists, and physicists as well as to researchers in other related disciplines.

Topics of the Conference:
1.	Extrapolation methods and numerical quadrature. Integral transforms.
2.	Extrapolation methods in the context of linear algebra problems.
3.	Mathematical contributions to quantum chemistry.
4.	Molecular multicenter integral calculations using exponential type functions.
5.	Molecular modeling and high performance computing in chemistry.
6.	Computational methods in atomic and molecular physics.
7.	The density functional theory of atomic and molecular structure.
8.	Mathematics and molecular electronic structure theory.
9.	Symbolic programming language for molecular electronic structure calculations.
10.	Treatment of inter-electronic correlation.
11.	Explicitly correlated wave functions.
12.	Extrapolation of electronic structure calculations to the basis set limit.
13.	Quantum similarity measurements and computational medicinal chemistry for drug 
discovery.

Highly qualified international and national keynote speakers will shed light on the impact of 
mathematics on (theoretical) chemistry and also on the fact that the treatment of chemical 
problems can be a valuable source of inspiration for mathematicians. Thus far, the confirmed 
invited speakers include:
1.	Michael Barnett, Department of Chemistry, Princeton University.  
2.	Claude Brezinski, Department of Mathematics, Université de Lille 1.
3.	Henry Gray, Department of Statistical Science, Southern Methodist University.
4.	Paul Mezey, Department of Chemistry and Department of Physics and Physical Oceanography 
Memorial University of Newfoundland.
5.	Marcel Nooijen, Chemistry department, University of Waterloo.
6.	Joseph Paldus, Professor, Applied Mathematics, University of Waterloo.
7.	Ernst Joachim Weniger, Institute for Physical and Theoretical Chemistry, University of 
Regensburg. 

It is the primary intention of this conference to present mathematical and computational 
techniques that are not yet so very well known, but which nevertheless will have a considerable 
impact on the way we will conduct research in (theoretical) chemistry. The conference will also 
serve as a kind of "états généraux" on the state of inter-disciplinary integration of Mathematics 
with other disciplines and it should provide directions for future research programs and 
collaboration.

The abstract submission and registration will be announced soon.

Contact information:

Hassan Safouhi
Campus Saint-Jean, University of Alberta
8406, 91 Street
Edmonton (Alberta) T6C 4G9 Canada
E-mail: [log in to unmask]
Phone number: + 1 (780) 485 8631
Fax number: + 1 (780) 465 8760

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