Welcome to the Ab Initio Simulations Laboratory
led by Prof. Amartya Banerjee at UCLA
Our group is broadly interested in developing new kinds of mathematical, computational and data science techniques for the study of material behavior. We are particularly interested in first principles (i.e., quantum mechanical) methods, and have been working to extend the scope and capabilities of such methods, so as to enable the characterization and informed discovery of novel materials and structures. Our work makes use of a broad spectrum of ideas drawn from various areas of applied mathematics, the mechanics of materials and structures, condensed matter physics, quantum chemistry, materials science and scientific computing.
RESEARCH
Research Projects
Mechanical, electronic, optical, magnetic and transport properties of twisted/chiral nanomaterials
Machine Learning based Electronic Structure Prediction: From Nanomaterials to Bulk Solids
Interplay of mechanics and quantum physics effects in materials with dispersionless electronic states
ABOUT THE LAB
Read more about our research activities here. To learn more about our outreach activities, click here. Information on courses offered by Prof. Banerjee can be found here.
JOIN THE LAB
If you are interested in working with us, send an email to Prof. Banerjee (asbanerjee@ucla.edu) with a CV and a brief description of your background and interests.
NEWS
Lab News
Oct
2026
Publication
Paper accepted in npj Computational Materials
“Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality” has been accepted for publication. Read the preprint on arXiv.
Jul
2026
Preprint
New preprint on buckled silicon kagome
C. Wang and A.S. Banerjee report a strain-controlled crystalline–amorphous transition and flat-band tuning in a buckled silicon kagome lattice. Read it on arXiv.
Jun
2026
Conference
Lab members present at USNC/TAM 2026
Students from the lab presented their work at the U.S. National Congress on Theoretical and Applied Mechanics.