Computational Materials Research Lab (CMRL)
From atoms to applications: computational discovery and design of materials for energy, electronics, and quantum technologies.

At CMRL, we use advanced computational methods-including density functional theory (DFT) molecular dynamics (MD), and data-driven materials modeling-to understand how atomic-scale structure governs material properties. Our goal is to predict, design, and discover functional materials for next-generation energy, electronic, magnetic, optical, and quantum technologies.

Energy Materials : solid electrolytes, solid-state batteries, ion transport

Electronic & Quantum Materials : 2D materials, heterostructures, semiconductors, quantum materials and QIS

Ferroic & Magnetic Materials : ferroelectrics, multiferroics, magnetic materials

Optical & Functional Materials: optoelectronics, phase-change materials, shape-memory alloys

Computational Materials & Molecular Science : quantum chemistry, catalysis, molecular systems, mechanical properties

Methods & Capabilities 

DFT • Molecular Dynamics • Electronic Structure • Phonons • Magnetism • Optical Properties • Defects • Interfaces • High-Performance Computing • Machine Learning / Materials Informatics.

Latest from CMRL

• March 2026 | New Publication
  Our collaborative work on Vibrational and electronic properties of Np₂O₅ from experimental spectroscopy and first-principles calculations was published in Scientific Reports.

That paper is particularly worth featuring because it combines Raman spectroscopy, STS, and DFT and reports the first Raman study of single-crystalline Np₂O₅ and first STS measurement on a neptunium-containing material.

Interested in joining CMRL?

We welcome motivated undergraduate and graduate students interested in computational materials science, condensed matter physics, energy materials, and quantum materials.

Students in CMRL gain experience in first-principles calculations, molecular simulations, high-performance computing, scientific programming, and materials modeling.

→ Opening/Research Opportunities → Contact Prof. KC