Daniel Hashemi · Assistant Professor of Physics
Department of Physics, Optical Engineering, and NanoEngineering
Rose-Hulman Institute of Technology
A materials calculation is a prediction. We make ours specific enough to be tested: which defect, which strain direction, which substrate, which isotope, and what an experiment should measure as a result.
The research sits at the point where a real crystal departs from the ideal one. A missing boron atom in a sheet of boron nitride traps an electron spin that can sense its surroundings. A single transition-metal atom dropped into a layer of lead makes it magnetic. Three graphene layers stacked in the right order carry an orbital moment. A proton in a layered oxychloride decides where to sit, and with it how the material conducts.
These are studied with the same toolkit — density functional theory, spin Hamiltonians, defect thermodynamics, and high-performance computing — and the same working rule: every calculation ends in a number an experimentalist can go and measure.
Hover a card to watch the mechanism. Each leads to the full research thrust.
Student-led papers from the current program. The animation on each card walks through the physics of the paper.
Eight Rose-Hulman undergraduates are first or coauthors on the 2026 papers and manuscripts. Most had never run a quantum-mechanical calculation before they joined. The first task is always to reproduce a result from the archived data; the second is to change one thing and see what happens.
NE140 and NE440, new bookend courses in computational nanoengineering, take students from building their first atomic model to predicting a measurable property with density functional theory — the workflow behind every paper on this site. Try the interactive band-structure and quantum-well demos on the teaching page.
Every project starts from an archived calculation a student can rerun, and ends in a quantity — a splitting, a moment, a barrier, a charge — that an experimentalist can go and measure. The methods page shows the pipeline; the people page shows who we measure it with.
Two joint studies with experimental groups are in progress: molecular excited states at 2D interfaces with Prof. Jinsang Kim (University of Michigan), and surface chemistry and electronic structure of MXenes with Prof. Babak Anasori (Purdue University).