Computer modeling and simulation continues to have increasing impact on process, material, and device design, eliminating a significant amount of experimental work based on a trail-and-error approaches and reducing the costs of the products and technologies. However, incorporation of atomic and molecular scale information into simulations of macroscopic systems remains a challenge. Opportunities exist for the development of integrated software tools that bridge the atomic and macroscopic scales, to enable solutions to complex scientific and technological problems. This workshop will bring together scientists and software designers who are working in the area of process, material and device design on the atomic scale with a particular focus on computation and predicting measurable macroscopic characteristics. One goal of the workshop is to stimulate an active collaboration and partnership between scientists and software designers in developing the integrated tools and interfaces between computer programs, which will allow the incorporation of atomic-scale information in macroscopic simulations in an efficient and reliable manner. Another aim of the workshop is to explore opportunities for developing the expertise of scientists and engineers in the US and Russia, former nuclear rivals, in the area of theoretical material science to promote science, education and cooperation in non-military technological areas.