Speaker
Description
In this presentation, we delve into the State-Averaged Orbital-Optimized Variational Quantum Eigensolver (SA-OO-VQE), a hybrid quantum-classical algorithm designed to provide a balanced and accurate description of both ground and excited electronic states. SA-OO-VQE leverages state-averaged orbital optimization to effectively handle degenerate and quasi-degenerate states, overcoming common numerical challenges associated with state-specific methods near avoided crossings and conical intersections. Additionally, we introduce a novel diabatization approach that enhances the reliability of electronic state representations in strongly coupled regions, which is crucial for accurately modeling non-adiabatic processes. Our implementation uses Qiskit and allows users to choose between a real quantum computer or simulator, exploiting CPU and GPU efficiently. It also demonstrates significant improvements in computing potential energy surfaces, gradients, and non-adiabatic couplings for complex molecular systems. These advancements pave the way for more precise and scalable quantum chemistry simulations, addressing key computational bottlenecks in modern theoretical chemistry.
