Niranjan Govind

Accelerating Instanton Theory with the Line Integral Nudged Elastic Band Method and Gaussian Process Regression

2025 · ChemRxiv

Quantum tunneling plays a fundamental role in many chemical reactions, particularly proton transfer processes. Ring polymer instanton theory offers a practical framework for computing tunneling rates in complex molecular systems. However, applying the ring polymer …

A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits

2025 · arXiv (Cornell University)

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating …