Pioneering high-quality research in applied quantum mechanics and condensed matter physics. Supporting doctoral, master's, and undergraduate theses, journal publications, conferences, and research projects.
CRITMS is dedicated to pushing the boundaries of theoretical and computational materials science, bridging fundamental physics with real-world applications.
Applying first-principles quantum mechanical methods to understand and predict material properties at the atomic scale.
Leveraging high-performance computing and machine learning for accelerated materials discovery and screening.
Translating theoretical insights into practical solutions for energy, catalysis, electronics, and environmental challenges.
Providing mentorship and resources for doctoral, master's, and undergraduate theses, publications, and research projects.
Six interconnected domains spanning the frontiers of theoretical materials science.
State-of-the-art computational and theoretical approaches driving our research.
First-principles electronic structure calculations for predicting material properties with quantum mechanical accuracy.
Advanced electronic structure techniques including GW, Bethe-Salpeter equation, and coupled-cluster approaches.
High-level ab initio and post-Hartree-Fock methods for precise molecular and materials characterization.
Classical and ab initio molecular dynamics simulations for studying atomic-scale dynamics and thermodynamics.
Automated computational pipelines for rapid discovery and evaluation of novel material candidates.
AI-driven materials discovery using neural networks, Gaussian processes, and graph-based models.
Data-driven approaches combining databases, statistical analysis, and visualization for materials insights.
Bridging atomistic to continuum scales for comprehensive understanding of material behavior and properties.
Guided by experienced researchers and visionaries in theoretical materials science.
Peer-reviewed contributions advancing the field of theoretical materials science.
npj Computational Materials
Journal of Materials Chemistry A
ACS Catalysis
Physical Review Materials
Interested in collaborating, pursuing research, or learning more about CRITMS? Reach out to us.
Chowdhury Research Institute for Theoretical Materials Science