Overview

The research interests of the Material Physics and Mechanics group (MP&M) under Dr. Phanish Suryanarayana at Georgia Institute of Technology are broadly in the area of multiscale modeling of materials/structures. Specifically, the group is interested in developing mathematical and computational tools that allow for the accurate and efficient characterization of materials/structures at different length and temporal scales as well as the transition between them. The research work is highly interdisciplinary and lies at the intersection of mechanics, applied mathematics, physics, chemistry, materials science, and high performance computing. Overall, the goal is to design new materials/structures with unique and extraordinary properties that are tailored to technological applications.

Currently, the main research focus of the group is the development of novel formulations and massively parallel implementations of Kohn-Sham Density Functional Theory (DFT)—electronic structure method free from any empirical parameters by virtue of its origins in the first principles of quantum mechanics—and their application to previously intractable problems in mechanics, materials science, physics, and chemistry. The areas currently being targeted include the following

• SPARC-X: Real-space formulation and implementation of DFT with applications to catalysis.
• SQDFT: Linear scaling (i.e., O(N)) formulation and implementation of DFT with application to materials under extreme conditions, particularly warm dense matter.
• Cyclic+Helical DFT: Symmetry-adapted formulation and implementation of DFT for the study of 1D/2D nanostructures and their response to bending and/or torsional deformations.
• Crystal Defect DFT: Real-space formulation and implementation of DFT for the study of crystal defects and their interaction with macroscopic deformations.
• Numerical methods: Methods for the efficient solution of large-scale linear systems and fixed-point problems.