BITS Pilani · Dubai Campus, UAE
Assistant Professor, Department of General Sciences (Physics)
About
I am an Assistant Professor of Physics at BITS Pilani, Dubai Campus, with a joint appointment at BITS Pilani, Hyderabad Campus.
Before joining BITS Pilani, I was a Research Scientist at the AI for Science Institute in Beijing, where I worked on machine-learning approaches for electronic-structure simulations.
Earlier, I was a Post-doctoral Fellow at the International Center for Quantum Materials, Peking University, under Prof. Ji Feng. I also worked as a Research Associate at National Taiwan University.
I completed my PhD in Condensed Matter Physics and Materials Science at the S. N. Bose National Centre for Basic Sciences in Kolkata under Prof. Priya Mahadevan. I subsequently completed an M.Sc. in Applied Physics at IIT (ISM), Dhanbad, following a B.Sc. from Ewing Christian College, University of Allahabad.
Education & Experience
Research Credentials
Research
My research focuses on computational approaches to understanding quantum materials, particularly their electronic, magnetic, and structural properties. The work combines first-principles calculations with theoretical models, numerical simulations, and machine learning.
A central goal is to develop computational methods that connect microscopic electronic structure to emergent phenomena in complex materials, while enabling simulations at length and time scales beyond conventional first-principles approaches.
Exploring spin-orbit assisted Mott insulators and 3d/4d/5d transition metal compounds as QSL candidates using ab initio and renormalization group methods.
Overview & related publications →
Developing efficient deep learning-based tight-binding approaches with ab initio accuracy for billion-atom-scale electronic simulations at finite temperatures.
Overview & related publications →
Investigating cuprate analogues like AgF₂ using random phase approximation and fluctuation exchange to identify high-Tc unconventional superconductors.
Overview & related publications →
Using dynamical mean-field theory (DMFT) to study how dynamic electronic correlation enhances orbital magnetization in layered materials.
Overview & related publications →
Studying displacive topological phase transitions and hidden-order phases in Weyl semimetals via first-principles and effective theory.
Overview & related publications →
Combining deep learning tight-binding Hamiltonians with non-equilibrium Green’s functions to simulate quantum transport in 2D materials at scale.
Overview & related publications →
Quantum Materials Simulation — Development and Application of Computational Methods for Simulating Exotic Properties of Quantum Materials
PI: Dr. Shishir Kumar Pandey (BITS Dubai) · Co-PI: Dr. Rana Saha (IISER Tirupati)
Collaboration between BITS Pilani Dubai Campus and IISER Tirupati
More details ↗
Research Group
The group is growing and welcomes PhD, Master’s, project students, and interns interested in computational condensed matter physics. Funded PhD and Master’s positions are available.
Publications
Research published in Physical Review B, Nature Communications, JACS, Computational Materials Science, ICLR, and other venues. Full texts are available to download where provided.
Journal of the American Chemical Society, 2025
Pancholi A., Negi P., Samanta K., Das A., Yanda P., Pandey S.K., Roychowdhury S.
Physical Review B, 113, 045114 (2026) · Editors’ Suggestion
Kalimuddin Sk., Chatterjee S., Bera A., Bera S., Roy D.S., Das S., Debnath T., Nandy A.K., Pandey S.K. et al.
Physical Review B, 112, 054429 (2025)
Kumar S., Majumder S., Congiu F., Muscas G., Luetkens H., Kaushik S.D., Pandey S.K., Lee S.L., Deshpande U., Sarkar T. et al.
Physical Review B, 111, 235146 (2025)
Mishra K., Pandey S.K., Chaudhuri S., Rawat R., Bhobe P.A.
IEEE MoSICom 2025, BITS Pilani Dubai Campus
Zou J., Zhouyin Z., Gu Q., Pandey S.K.
Computational Materials Science, 248, 113561 (2025)
Pandey S.K. et al.
Physical Review Research, 6, 043309 (2024)
Gu Q., Pandey S.K., Lin Y.
Nature Communications, 15 (2024)
Gu Q., Zhouyin Z., Pandey S.K., Zhang P., Zhang L., E W.
Physical Review B, 109, 075133 (2024)
Shee P., Yang C.-J., Pandey S.K., Nandy A.K., Kulkarni R., Thamizhavel A., Fiebig M., Pal S.
Physical Review B, 107, 115119 (2023)
Pandey S.K., Gu Q., Lin Y., Tiwari R., Feng J.
Computational Materials Science, 221, 112090 (2023)
Gu Q., Pandey S.K.
Physical Review B, 106, 174411 (2022)
Pandey S.K., Feng J.
Physical Review B, 105, 214422 (2022)
Pandey S.K., Nandy A.K., Kumari P., Mahadevan P.
Physical Review B, 105, 134519 (2022)
Liu X., Pandey S.K., Feng J.
Physical Chemistry Chemical Physics, 2022
Jezierski D., Grzelak A., Liu X., Pandey S.K., Gastiasoro M.N., Lorenzana J., Feng J., Grochala W.
Physical Review B, 103, 035137 (2021)
Zhou Z., Pandey S.K., Feng J.
Physical Review B, 104, 125110 (2021)
Pandey S.K., Kumar A., Sarkar S., Mahadevan P.
Physical Review B, 102, 245120 (2020)
Mahana S., Pandey S.K., Rakshit B., Nandi P., Basu R., Dhara S., Turchini S., Zema N., Manju U., Mahanti S.D., Topwal D.
Journal of Physical Chemistry Letters, 2020
Nandi P., Pandey S.K., Giri C., Singh V., Petaccia L., Manju U., Mahanti S.D., Topwal D.
ACS Omega, 5, 15169–15176 (2020)
Pandey S.K., Das R., Mahadevan P.
European Physical Journal B, 92, 131 (2019)
Pandey S.K., Pareek T.P.
ICLR 2025 (Spotlight)
Zhouyin Z., Gan Z., Pandey S.K., Zhang L., Gu Q.
CoRR / Nature Partner Journals, 2025
Gu Q., Pandey S.K., Zhouyin Z.
View all publications on Google Scholar ↗
Research Collaborators
Prof. Ji Feng (Peking University)
Prof. Priya Mahadevan (SN Bose Centre)
Dr. Rana Saha (IISER Tirupati)
Dr. Ashis K. Nandy (NISER)
Dr. Qiangqiang Gu (PKU / AI for Science)
Prof. Shovon Pal (JNCASR)
Prof. Mintu Mondal (IISER Mohali)
Prof. P. A. Bhobe (IIT Indore)
Blog
Thoughts on condensed matter physics, machine learning for materials, and academic life. The first pieces are in progress.
An introduction to Kitaev quantum spin liquids, their magnetic properties, and how first-principles methods help identify candidate materials.
Draft in progressHow DeePTB bridges the gap between ab initio accuracy and large-scale electronic structure simulations using deep neural networks.
Draft in progressReflections on integrating computational tools and machine learning concepts into undergraduate physics curricula.
Draft in progressWriting is not published yet. In the meantime, the publications section contains the current peer-reviewed work and available full-text PDFs.
News
Recent publications, conference presentations, grants, and group announcements.
Our study of the hidden-order phase well below the charge density wave transition in a topological Weyl semimetal appears in Physical Review B 113, 045114.
Read the paper ↓Emergent ferromagnetism and spin gapless conductivity in atomically thin Co₃Sn₂S₂ nanosheets, published in the Journal of the American Chemical Society.
Read the paper ↓Deep learning–based quantum transport simulations in 2D materials, presented at the International Conference on Modeling, Simulation & Intelligent Computing hosted at BITS Pilani Dubai Campus.
Read the paper ↓Work on learning local equivariant representations for quantum operators selected for a spotlight presentation.
Collaborative project between BITS Pilani Dubai and IISER Tirupati on developing computational methods for simulating exotic properties of quantum materials.
Project details ↗Actively recruiting PhD and Master’s students for computational condensed matter physics research. Funded positions available.
Open positions ↗Teaching
Contact
The best way to reach me is by email. I am open to research collaborations, student supervision, and academic discussions.