|CCL 09.03.19 Workshop on electronic structure calculations in Pittsburgh|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
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 (http://www.q-chem.com/ws_hh.html). 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 Sincerely, Jing Kong, Ph.D. CEO & Chief Scientist workshop^q-chem.comNOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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