Rhone Research Group · RPI

Discovering quantum materials with artificial intelligence

We combine first-principles calculations, quantum computing, and machine learning to explore the spin and charge behavior of electron systems in reduced dimensions — and to find new two-dimensional materials with useful, exotic properties.

Explore our research Meet the group

Atoms dance in code,
whispers of deep minds reveal,
new worlds crystallize.

At a glance

12+Publications

10²¹Candidate 2D materials & heterostructures

127-qubitQuantum computer access

NSF CAREERAward, 2021

What we study

Research focus areas

Six interconnected threads link theory, computation, AI, and experiment.

Emergent phenomena

How collections of particles exhibit properties beyond their individual components — probed with first-principles calculations, quantum computing, light scattering, and AI.

Quantum materials

Correlated quantum systems, with particular attention to the magnetic properties of layered, van der Waals materials.

Quantum computing

Using a 127-qubit quantum computer to simulate materials properties that remain difficult for classical computation.

AI for materials science

Machine learning applied to discover patterns in materials data and predict novel materials with desirable properties.

High-throughput DFT

Density functional theory simulations at scale, building materials-property databases for screening and model training.

Experimental validation

Techniques such as Kerr spectroscopy validate theoretical predictions at atomic scales.

Latest publications

Recent work

2025

High-throughput screening of altermagnetic materials

Bhattarai, Minch, Rhone · Phys. Rev. Mater. 9(6):64403
2025

Data-Driven Studies of Two-Dimensional Materials and Their Nonlinear Optical Properties

Wagoner-Oshima, Bhattarai, Terrones, Rhone · ACS Appl. Mater. Interfaces
2024

Predicting magnetic properties of van der Waals magnets using graph neural networks

Minch, Bhattarai, Choudhary, Rhone · Phys. Rev. Mater. 8(11):114002
2024

Strain-induced topological phase transition in ferromagnetic Janus monolayer MnSbBiS2Te2

Bhattarai, Minch, Liang, Zhang, Rhone · Physical Chemistry Chemical Physics

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Recognition & updates

2024

Romakanta Bhattarai — APS Data Science postdoc travel award

Romakanta received an American Physical Society Topical Group on Data Science postdoc travel award.
2024

Dylan Sheils — Class of 1902 Research Prize

Dylan earned the Class of 1902 Research Prize for exceptional senior research in the School of Science.
2024

Kai Wagoner-Oshima — Edward Brown Graduate Prize in Physics

Kai received the Edward Brown Graduate Prize in Physics for theoretical condensed matter research.
2024

Hannah Nemeth — Student poster award

Hannah won a student poster award for her research presentation.

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Get in touch

Interested in joining the group?

We're always glad to hear from prospective students and collaborators working at the intersection of materials science, AI, and quantum computing.