Sharma S. R. K. C. Yamijala

Simulating Chemical Reaction Dynamics Using Sample-Based Quantum Diagonalization: A Quantum-Centric Supercomputing Approach

Quantum computers offer the potential to simulate chemical systems beyond the capabilities of classical computers. However, current quantum computing approaches to ab initio molecular dynamics (AIMD) and vibrational analysis largely rely on the Variational Quantum Eigensolver (VQE), whose circuit depth, iterative opt...