ORNL Senior Computational Scientist Markus Eisenbach Visits MTSU, Presents Seminar on Large-Scale Alloy Simulations

The Talk: Simulating Very Large Alloy Systems

Dr. Eisenbach explained how today’s high-performance computers, including Frontier at the Oak Ridge Leadership Computing Facility, open new opportunities for the quantitative study of complex materials. He presented an implementation of multiple scattering theory for first-principles density functional calculations, an approach that directly obtains the single-particle Green’s function in either reciprocal space or real space.

Large simulation cells are needed to describe extended electronic and magnetic ordering, defect states, and disorder in alloys. However, the cost of traditional first-principles methods grows with the cube of the system size, which has prevented direct calculations at this scale. The Locally Self-consistent Multiple Scattering (LSMS) method scales linearly, allowing extremely large disordered systems to be treated from first principles on the largest supercomputers available.

A Growing Connection with ORNL

ORNL is a partner in TN-QuMat, a U.S. Department of Energy RENEW partnership that also includes MTSU, Tennessee State University, Fisk University, and Meharry Medical College. Dr. Eisenbach is an active part of this partnership. In summer 2026, he hosted and co-mentored three TN-QuMat interns at ORNL: Bishal Tiwari, Aditya Sunke, and Narendra Phulara. He also collaborates with the group of Hanna Terletska at MTSU on first-principles modeling of semiconductor alloys.

During the visit, Dr. Eisenbach also met with MTSU faculty and postdoctoral researchers, including TN-QuMat postdoctoral fellows Anirudha Mirmira and Wasim Mondal, to discuss research and opportunities at ORNL. Visits like this one strengthen the connection between MTSU researchers and the national laboratory and give students direct access to scientists working in high-performance computing.