The Office of the Dean–Research, SRM University–AP, is organising a distinguished Guest Talk by Dr Namrataa Kommineni, AICTE Industry Fellow at HPC Tech, CDAC–Pune, on January 29, 2026.
The talk, titled “Exploring Hybrid DFT Quantum Embedding Simulations of Molecules for HPCQC,” will focus on emerging approaches that integrate Hybrid Density Functional Theory (DFT) with quantum embedding techniques to enable advanced molecular simulations. The session will highlight how active molecular regions can be treated with high-fidelity quantum methods, such as the Variational Quantum Eigensolver (VQE), while being embedded within scalable DFT environments.
Dr Kommineni will discuss how accuracy and computational efficiency scale with system size and complexity using noiseless estimation on quantum platforms. The findings demonstrate significant efficiency gains compared to traditional correlated quantum chemistry methods and underline the importance of continued exploration at the intersection of High-Performance Computing (HPC) and Quantum Computing (QC).
The talk is expected to provide valuable insights for researchers, faculty members, and students interested in quantum chemistry, materials science, and next-generation computational simulations, emphasising the role of HPC-QC in bridging fundamental quantum rigor with real-world, materials-scale applications.