You are here

Materials Discovery and Design

Quantum-based codes are used to design or characterize alloyed materials (metals, superconductors, magnets) on the computer, such as their structural, electronic, thermodynamic and/or magnetic properties, so that theory and experiment can provide useful feedback in  making new or better materials.

For this, we require new algorithms that are faster, more accurate, or that provide novel capabilities that do not yet exist. We develop, test, and/or then apply these new algorithms within our quantum-based codes, and the participant will be helping (with mentoring) in a current  activity.  You will interact with a friendly group of Ph.D. scientists and graduate students in physics, chemistry and materials science performing computational materials discovery and design.

Best background would be an interest in computational sciences, materials physics, and a working knowledge of programming (e.g., Fortran, most ideal, C or C++).

An example of current project is creating advances in our structure generator for performing atomic-scale simulations. We need to  automate identification of void spaces in crystal structure without using symmetry (it's too slow), requiring an algorithm that is partly based on geometry, atomic constraints, and space-filling spherical "balloons".  

Program mentor: Duane Johnson, Chief Research Officer, Ames Laboratory