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Materials by Design Quantum Simulations of Materials and Nanostructures (Q-SIMAN) Giulia Galli (project webpage) University of California, Davis

This project addresses a grand challenge in materials science and chemistry: predict and design molecular and materials properties with controllable accuracy from first principles (i.e., from the fundamental laws of quantum mechanics). In order to transform the quantum simulations techniques developed in the last several decades into predictive design and discovery tools, key progress in improving accuracy, robustness, efficiency and software performance and scalability is required. Specifically, the project will address:

• accuracy by focusing on ab initio molecular dynamics (AIMD) and quantum Monte Carlo (QMC) methods and on developing coupled AIMD/QMC approaches capable of describing materials in the presence of external perturbations;
• robustness by developing algorithms and codes for data analysis and validation;
• efficiency by improving linear scaling algorithms and codes; and
• software performance and scalability by developing specialized linear algebra algorithms and codes for both next-generation high performance platforms and commodity clusters.

This project will help to develop an ab initio foundry of codes, data and expertise, available to theorists, computational scientists and experimentalists alike. The methods and codes developed within this project will have broad applicability, and large-scale quantum simulations will be carried out for specific systems. These includes composite inorganic/organic nanomaterials for sensing applications, nanostructures in the presence of external fields for the simulation of realistic devices, fluids and solids under extreme conditions, the properties of water in materials science and biological environments, and materials relevant to energy storage and transformation.

Advances in materials and chemistry are often critical to progress in all three mission areas. For example, the development of advanced materials improves the efficiency, economy, environmental acceptability, and safety in energy generation, conversion, transmission, and utilization. This project is addressing a grand challenge in materials science and chemistry: predict and design molecular and materials properties with controllable accuracy from first principles.

Science Application: Materials Science and Chemistry

Project Title: Quantum Simulations of Materials and Nanostructures (Q-SIMAN)

Principal Investigator: Giulia Galli
Affiliation: University of California at Davis

Project Webpage: http://angstrom.ucdavis.edu/scidac

Participating Institutions and Co-Investigators:
Lawrence Livermore National Laboratory - Eric Schwegler, Jean-Luc Fattebert, Tadashi Ogitsu, Andrew Williamson
Massachusetts Institute of Technology - Nicola Marzari
Stanford University - Wei Cai
University of California, Davis - François Gygi, Warren E. Pickett, Zhaojun Bai
University of California, Santa Barbara - Nicola A. Spaldin
University of Illinois at Urbana Champaign - David M. Ceperley

Funding Partners: U.S. Department of Energy - Office of Science, Advanced Scientific Computing Research and the National Nuclear Security Agency.

Budget and Duration: Approximately $1.2 million per year for five years ¹

Other SciDAC Materials Science & Chemistry efforts

¹Subject to acceptable progress review and the availability of appropriated funds