Density Functional Theory
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Quantum Computing for Crystal Design: Accelerating the Discovery and Optimization of Advanced Functional Materials
Abstract: Quantum computing is emerging as a transformative computational paradigm capable of solving complex quantum mechanical problems that remain computationally prohibitive for classical computers. Crystal design, which involves the prediction, optimization, and characterization of crystalline materials with tailored physical and chemical properties, relies heavily on accurate electronic structure calculations. Conventional computational approaches such as Density Functional Theory (DFT), Molecular Dynamics (MD), and Monte Carlo simulations provide valuable insights but face significant …
Published in Journal of Materials & Metallurgical Engineering · Vol. 16, Issue 3, 2026 · pp. 1–24 Read article