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Up Directory CCL 09.03.19 Workshop on electronic structure calculations in Pittsburgh
From: chemistry-request at
To: chemistry-request at
Date: Mon Dec 15 12:26:58 2008
Subject: 09.03.19 Workshop on electronic structure calculations in Pittsburgh
Dear colleague,
Q-Chem Inc. would like to invite you to a workshop entitled "Quantum 
leap into the future: advances in methods and applications of electronic 
structure calculations". At the workshop, leaders in academia and industry 
will present new and improved computational methods for a wide range of 
chemical and biological applications. In addition, a hands-on training 
session, a poster session, and dinner will provide ample opportunities 
to meet these experts and learn the basic and advanced features of the 
state-of-the-art computational tools in soon-to-be-released Q-Chem 3.2.
Q-Chem is a leading ab initio electronic structure program, with 
capabilities ranging from the highest performance density functional 
theory/Hartree-Fock (DFT/HF) calculations to high level post-HF 
correlation methods to combined quantum mechanical/classical mechanical
(QM/MM) calculations.  
The two-day workshop will take place on the 19th and 20th of March, 2009, 
in the Pittsburgh Supercomputer Center, Pittsburgh, PA. Register by 
January 19th and receive a free one year group license for new customers, 
or a free upgrade for existing customers. Please visit the workshop home 
page for details (
Invited speakers (in alphabetical order):
* Dr. Shawn Brown (Pittsburgh Supercomputer Center): Quantum simulations 
  on supercomputers
* Dr. Dan Cheney (Bristol-Myers Squibb): Comparison of correlated methods 
  in the context of computer-aided drug design
* Prof. Peter Gill (Australian National University): EDF1, EDF2 functionals,
  maximum overlap method for converging SCF calculations, fast HF for large 
  basis sets
* Prof. Martin Head-Gordon (UC Berkeley): New development in DFT 
  functionals, and post-HF correlations including various MP2, active space 
  and local methods
* Prof. John Herbert (Ohio State University): Ab initio dynamics and 
  excited states calculation
* Dr. Jing Kong (Q-Chem Inc.): DFT with dispersion and fast DFT algorithms
* Prof. Anna Krylov (University of Southern California): New development 
  in coupled-cluster theory
* Dr. Lee Woodcock (NIH): QM/MM with CHARMM
* Prof. Yingkai Zhang (New York University): QM/MM with Tinker
Jing Kong, Ph.D.
CEO & Chief Scientist
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