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However, analyzing its underlying mechanisms at the microscopic level, particularly on the wafer surface, remains a significant challenge. This review focuses on the theoretical study of the micro\u2010mechanism of CMP, and systematically reviews the application of quantum chemistry based on density functional theory (DFT) and molecular dynamics (MD) based on Newtonian mechanics (classical MD\/reaction MD\/ab initio MD) in the prediction of reaction activity and the analysis of interface behavior. DFT calculation can efficiently locate active sites and reveal the nature of bonding; MD simulation has realized the leap from adsorption configuration to reaction path, but it faces challenges such as limited time scale and high computational cost. So, the development of accurate force field for CMP complex solution environment, the combination of DFT calculation and MD simulation, and the application of machine learning MD will become the breakthrough points for CMP theoretical calculation. The deep integration of theoretical calculation and experiment will subvert the traditional trial\u2010and\u2010error research and development mode of CMP, and realize the whole process digital chain of \u201cmolecular design \u2010performance prediction \u2010 defect detection\u201d in computer software, which is expected to accelerate the green revolution in precision manufacturing fields such as semiconductors.<\/jats:p>","DOI":"10.1002\/jcc.70213","type":"journal-article","created":{"date-parts":[[2025,8,9]],"date-time":"2025-08-09T18:40:14Z","timestamp":1754764814000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Unveiling Microscopic Mechanisms of Chemical Mechanical Polishing via Multi\u2010Scale Theoretical Calculations"],"prefix":"10.1002","volume":"46","author":[{"given":"Bin","family":"Hu","sequence":"first","affiliation":[{"name":"School of Electronic and Information Engineering Hebei University of 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