Density Functional Theory (DFT) for Complex Systems: Challenges and Opportunities
DOI:
https://doi.org/10.18848/24ffwt17Keywords:
DFTAbstract
This review examines the application of DFT to complex systems, including biomolecules, materials, and chemical reactions. It discusses the challenges associated with DFT calculations for large systems and explores recent advances in functional development and computational techniques.
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2007-2025
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