Density Functional Theory: A Quantum Mechanical Framework for Novel Materials Design
DOI:
https://doi.org/10.64060/jestt.v2i3.1Keywords:
DFT, Kohn-Sham equation, Application of DFT, DFT Methods, Exchange-Correlation function, GGA and LDA, Hybrid FunctionalAbstract
Density Functional Theory (DFT) has become a fundamental principle of contemporary materials research, providing a quantum mechanical framework for the examination of matter at the electronic level. By changing the many-body problem into electron density, DFT makes it possible to make precise predictions of structural, electronic, and catalytic properties based on basic principles. Because it can make predictions, it has sped up the discovery of semiconductors, catalysts, and energy storage materials, which means we don't have to rely on expensive experiments as much. At the same time, projects like the Materials Project show how important it is for high-throughput computational design. Even if there are problems with the cost of processing and the accuracy of the results, new developments like hybrid methods, machine learning integration, and new quantum computing technologies keep making it more useful. So, DFT is not only a basic theoretical tool, but it is also a real driver of innovation in the creation of new materials.
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