US-Russian Workshop on Software Development (SWN2003)
Bridging atomic and macroscopic scales
for materials, process, and device design
November 13-15, 2003
Arizona State University, Tempe, AZ, U.S.A.
Registration Form
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Contact Information
Accommodations and Venue
Past NGCM2002 Conference
Future NGCM2004 Conference
For Organizers Use

Workshop Program

Wednesday -- November 12, 2003
19:00 -- 22:00
Registration and reception at Twin Palms Hotel.

Thursday -- November 13, 2003
08:00 -- 09:00
Registration at Twin Palms Hotel.
09:00 -- 09:30
Introductury Remarks:
  • Bruce Garrett: Workshop goals and schedule
  • Anatoli Korkin: Nano & Giga Solutions: Journey starts from the waterfall
  • Jan Labanowski: Virtual home for computational chemists and material designers: CCL and ASDN organization

09:30 -- 10:15
Software presentation from Kintech:
   Khimera  (B. Potapkin & D. Shirabaikin -- KINTECH)
  Universal tool for chemical mechanism and process design. It is composed of computational modules for rate constants calculations from the first principles, a wide variety of reactor models, and kinetic and thermodynamic databases and provides a user friendly graphical user interface.
10:15 -- 10:30
Coffee break
10:30 -- 11:15
 RMG  (William H. Green -- Massachusetts Institute of Technology)
  Recent advances in the methodology for rapidly developing large-scale simulations for multi-component reacting mixtures, and predicting all the required microscopic rate parameters, will be reviewed. The immediate challenge in this field is the development of reliable, extensible, and usable software to make it feasible to construct and solve these large simulations rapidly, and for efficient estimation of the uncertainties in the resulting predictions from the simulations. A path forward will be briefly outlined.
11:15 -- 12:00
Software presentation from Kintech:
  Chemical Workbench & Carat (B. Potapkin -- KINTECH)
12:00 -- 14:00
Lunch & networking
14:00 -- 14:30
Kinetics Studies of Radical Reactions with Refractory Metal Centers (Shawn Kathmann -- Pacific Northwest Laborotory)
14:30 -- 17:00
Short presentations, hands-on software evaluation and poster session
18:00 --
Dinner & social program

Friday -- November 14, 2003
09:00 -- 09:45
 SageMD  (A. Selezenev, A. Aleynikov & M. Oseeva -- SarovLabs)
Atomic scale material design and process simulation environment: a software package which includes a large set of classical MM/MD models for metallic, covalent and ionic materials and their interfaces, advanced graphical and visualization tools for material properties and process simulation, large data bases of empirical force fields and inorganic material structures combined with a "plug-and-play" GUI for atomic scale structure design and a fast growing diversity of interfaces to the popular quantum mechanical, MD and other computer codes (built at customer request).
09:45 -- 10:30
 CMCS  (Theresa Windus -- Pacific Northwest National Laboratory)
Collaboratory for Multi-scale Chemical Science (CMCS) is a DOE sponsored environment for enabling chemical information to be communicated, translated and annotated across several chemical scales. The ultimate goal of this project is to enable a dynamic environment in which new informatics based research may be performed.
10:30 -- 10:45
Coffee break
10:45 -- 11:30
 FPCM  (Don Nicholson -- Oak Ridge National Laboratory). The First Principles Continuum Model (FPCM) has been proposed for coupling order-N density functional methods, such as the locally self-consistent multiple scattering, directly to continuum models. The suggested multi-scale model is being developed to predict the behavior of nano-materials and molecular biological systems.
11:30 -- 12:00
 VAT Solutions (Vladi Travkin & Y.G.Gordienko -- HSPT)
Multiscale physical problems require new scaled software. We demonstrate the exact two scale VAT solutions and simulations of the diffusive, convective transport and electrodynamics problems, morphological characteristics including the digitized cross-surface images of the materials, superlattices, and 3D forms of heterogeneous structures at different scales. See for addition information about HSPT.
12:00 -- 14:00
Lunch & networking
14:00 -- 17:00
Short presentations, hands-on software evaluation and poster session
18:00 --
Dinner & social program
Saturday -- November 15, 2003
9:00 -- 11:00
General discussion & final remarks
13:00 --
Depart for Sedona

Sunday -- November 16, 2003
To be announced
Informal networking sessions and executive meeting in Sedona. Interested parties should contact Anatoli Korkin (; phone: 480-539-4754) for details and reservation.

General Comment

We recommend that you bring your own laptop computers. If you plan a software presentation, please bring also demo/trial CDs for evaluation by other participants. A limited number of personal computers will also be available from organizers.


To quarantee your participation, please use our on-line Registration Form . Your registration will be confirmed by e-mail.

Accommodation & Venue

The meeting will take place at the Twin Palms Hotel ( located near the South West corner of Arizona State University within walking distance from downtown Tempe ( A group discount rate is $72/night is available for the meeting participants. Mention the meeting name and "Nano and Giga Solution" when making your reservations. There is no charge for an extra person in the room. Please contact Matt Stoker () if you need more information.

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