NWChem Tutorial
23 Oct 2012 - 25 Oct 2012

Date: 23-25 October 2012
Time: 9.00am - 5.00pm
Venue:  Charles Babbage Room (Level 17, Connexis South, Fusionopolis) 

Instructors: Dr. Edoardo Apra from Pacific Northwest National Laboratory, USA
Dr Karol Kowalski, Pacific Northwest National Laboratory

Syllabus summary (NWChem):
NWChem is a computational quantum chemistry package for the studies of electronic structure, geometry and properties of molecules and periodic systems.  It also includes classical and quantum (Carr-Parinello) molecular dynamics simulations.  The package exhibits excellent parallel scaling and has been shown to run on hundreds of thousands of cores on Jaguar, and other top Supercomputing systems.  The computations performed using NWChem have been awarded several Gordon Bell prizes for the best supercomputer programs.  NWChem is an open source, has well designed user interface for building the systems, launching the jobs and analysing results. It is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.

NWChem has been installed on all A*CRC computers, and is ready to be used.  It may be a very attractive alternative to more popular, but older packages that do not scale well on massively parallel systems.

NWChem is developed and maintained by the EMSL at the Pacific Northwest National Laboratory, USA.

This workshop is aimed at new and experienced users of NWChem. Basic knowledge of computational chemistry is desirable. A workshop will be a mix of morning lectures and afternoon hands-on tutorials where participants will have the opportunity to explore the various capabilities as well as interact with NWChem developers. Users and developers interested in developing and implementing new capabilities in NWChem are also welcome.

Day one
Morning
*  Basic Introduction of Computational Chemistry
*  Basic Introduction of NWChem software
*  Ground and Excited States with DFT and TDDFT 

Afternoon: 
*  Hands-on

Day two
Morning:
*  Correlated Methods for Ground and Excited states
*  Relativity, Spectroscopy

Afternoon:
*  Discussion of recent NWChem papers
*  Hands-on

Day three
Morning:
*  QM/MM
*  Solid-state applications

Afternoon:
*  Introduction of software development in NWChem
*  Hands-on

Additional Notes on NWChem
NWChem in CygWin
NWChem Tutorial
NWChem Slides
NWChem Readme File

No of Participants: 80

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