Quantum simulation of CO$_2$ chemisorption in an amine-functionalized metal-organic framework

Abstract: We perform a series of calculations using simulated QPUs, accelerated by NVIDIA CUDA-Q platform, focusing on a molecular analog of an amine-functionalized metal-organic framework (MOF) -- a promising class of materials for CO2 capture. The variational quantum eigensolver (VQE) technique is employed, utilizing the unitary coupled-cluster method with singles and doubles (UCCSD) within active spaces extracted from the larger material system. We explore active spaces of (6e,6o), (10e,10o), and (12e,12o), corresponding to 12, 20, and 24 qubits, respectively, and simulate them using CUDA-Q's GPU-accelerated state-vector simulator. Notably, the 24-qubit simulations -- among the largest of their kind to date -- are enabled by gate fusion optimizations available in CUDA-Q. While these active space sizes are among the largest reported in the context of CO2 chemisorption, they remain insufficient for a fully accurate study of the system. This limitation arises from necessary simplifications and scalability challenges of VQE, particularly the barren plateau problem. Nonetheless, this work demonstrates the application of VQE to a novel material system using large-scale simulated QPUs and offers a blueprint for future quantum chemistry calculations.