This is the internal wiki for the SciDAC project "Quantum Simulations of Materials and Nanostructures (Q-SIMAN)" [public website: http://angstrom.ucdavis.edu/scidac/].

This project addresses a grand challenge in materials science and chemistry: predict and design molecular and materials properties with controllable accuracy from first principles, using 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, we will address key issues related to improving accuracy, robustness, efficiency, and software performance and scalability:

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 are expected to 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.