BYU

Abstract by John Christensen

Personal Infomation


Presenter's Name

John Christensen

Degree Level

Undergraduate

Co-Authors

Wiley Morgan
Parker Hamilton
Jeremy Jorgensen
Branton Campbell
Gus Hart
Rodney Forcade

Abstract Infomation


Department

Physics and Astronomy

Faculty Advisor

Gus Hart

Title

Keeping Squares Square

Abstract

First principles calculations for materials use ~25% of the world’s supercomputing resources. We propose a method for reducing the computational cost for these types of calculations without losing accuracy. Because crystalline structures and their properties are symmetric, it is only necessary to compute their properties at symmetrically unique points. Others have utilized these symmetric properties to create grids of symmetrically unique points. However these grids are restricted to integer divisions of the lattice vectors that define the crystal. Our method explores all possible grids that have the same symmetries of the crystal. By utilizing all the symmetries of a crystalline structure, a material’s properties can be computed more efficiently, reducing the amount of computation needed to predict new materials.