Harnessing Quantum-Mechanical Symmetries for Materials Design (04/06/26)
Speaker and Affliation:
Dr .Shivam Sharma
Postdoctoral Research Associate, University of Illinois Urbana–Champaign, USA
When?
04th June, 2026 (Thursday), 3.00 PM (India Standard Time)
Where
KPA Auditorium, Dept. of Materials Engineering, IISc, Bangalore
Abstract:
The design, discovery, synthesis and characterization of materials with intriguing electronic, magnetic and transport properties is central to emerging technologies in electronics, spintronics and quantum information science. Symmetry is one of the most powerful organizing principles in quantum mechanics: it classifies electronic states, provides constraints on electronic, magnetic, and topological phases, and enables substantial reductions in computational complexity. In this talk, I will present on using symmetries as the unifying principle for design and simulation of materials across multiple length and time scales, ranging from stationary state to real time quantum dynamics beyond Born–Oppenheimer approximation.
I will first discuss quasi-one-dimensional (1D) materials with helical and cyclic symmetries such as nanotubes, nanowires and nanoribbons. The emergent forms of such matter can exhibit strongly correlated and collective electronic phases such as superconductivity, ferromagnetism, and Mott insulating states. Using specialized symmetry-adapted first principles methods, we investigate the electro-mechanical properties of a set of 1D materials featuring flat bands. It revealed carbon Kagome and phosphorus carbide nanotubes as mechanically stable platforms hosting flat bands, Dirac fermions, and strain-tunable quantum and magnetic phases. This work is further extended by using a graph-theoretical framework in combination with machine learning stability screening for systematically discovering 2D flat band topological materials. Beyond stationary-state electronic structure, I will introduce objective non-adiabatic quantum dynamics, an exact framework to solve coupled electron-nuclear motion. In this approach, only a finite number of nuclei and electrons are explicitly simulated, while the remainder of the infinite system satisfies exactly equations of non-adiabatic quantum dynamics. The method exploits invariance of potential energy under time-dependent groups representing change of frame and permutations of identical nuclei. A familiar group satisfying these conditions is the Galilean group, consisting of orthogonal transformations and translations, with affine time-dependence. This framework provides an advantage in investigating quantum-level dynamics during processes such as rapid deformation, excitation, and bond dissociation.
Finally, I will briefly outline the symmetry-adapted graph neural network model that bridges atomistic mechanics and electronic structure by jointly learning interatomic potentials and electronic Hamiltonian. Together, these efforts establish a unified framework in which symmetry, quantum topology and dynamics guide the discovery and investigation of materials for electronics, spintronics, and quantum technologies.
Speaker Bio:
Shivam Sharma is a Postdoctoral Research Associate at the University of Illinois Urbana–Champaign. He received his Ph.D. and M.S. in Aerospace Engineering and Mechanics and an M.S. in Mathematics from the University of Minnesota, Twin Cities. Prior to joining the University of Minnesota, he received his bachelor’s degree at the Indian Institute of Technology Roorkee in Mechanical and Industrial Engineering. His research lies at the intersection of theoretical and computational materials science, condensed matter physics, and applied mathematics with emphasis on designing advanced nanomaterials and nanodevices. His multidisciplinary approach combines cutting-edge techniques to reveal the electronic, magnetic, topological properties and far-from-equilibrium properties of materials.