The innovative simulation methods and codes developed in this work will be shared with the international computational materials physics community through our website https://pwpaw.wfu.edu and will serve several ongoing collaborations. Another important part of this effort is directed toward training student in computational techniques; including the development of algorithms and in the design of computer codes. Several of the students participating in this project also participate in a joint degree program between the Physics and Computer Science Departments at Wake Forest University, which has resulted in very productive collaborations.

These computer simulations will help develop our qualitative and quantitative understanding of the structural and magnetic transformations of the materials and will also contribute to the analysis of properties of technological interest. Because of the special properties of transition metals in narrow band gap materials, some aspects of the proposed calculations will provide challenges beyond the current "state of the art" of computational formalism and coding. In particular, the electron-electron interactions associated with the transition metal sites are very important for determining the properties of the materials but are difficult to evaluate accurately. We also have a tangential project which examines a new approach to analyzing many-electron systems based on the a knowledge of electron pair states for the system.