论文标题
使用量子计算对金属有机框架进行建模碳捕获
Modelling Carbon Capture on Metal-Organic Frameworks with Quantum Computing
论文作者
论文摘要
尽管最近在化学的量子计算算法方面取得了进展，但仍缺乏量子计算模拟的重点是材料科学应用，尤其是对于能源领域，在能源领域，紧急情况下需要下一代吸附材料来抗击气候变化。为了推动其开发，将量子计算应用于Co $ _2 $吸附的Al-Fumarate金属有机框架的问题。采用基于密度矩阵嵌入理论的碎片化策略，使用差异量子算法作为碎片求解器，以及主动空间选择以最小化乘积数。通过研究不同的碎片化策略和求解器，我们提出了一种将量子计算应用于al-fumarate与CO $ _2 $分子相互作用的方法，证明了将复杂的多孔系统作为量子计算的具体应用的可行性。我们的工作为使用量子计算技术铺平了道路，以寻求吸附剂优化，以进行更有效的碳捕获和转换应用。
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing materials are urgently needed to battle climate change. To drive their development, quantum computing is applied to the problem of CO$_2$ adsorption in Al-fumarate Metal-Organic Frameworks. Fragmentation strategies based on Density Matrix Embedding Theory are applied, using a variational quantum algorithm as a fragment solver, along with active space selection to minimise qubit number. By investigating different fragmentation strategies and solvers, we propose a methodology to apply quantum computing to Al-fumarate interacting with a CO$_2$ molecule, demonstrating the feasibility of treating a complex porous system as a concrete application of quantum computing. Our work paves the way for the use of quantum computing techniques in the quest of sorbents optimisation for more efficient carbon capture and conversion applications.
