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Topic:density functional theory

Since 2020, aggregated from related topics

Density functional theory (DFT) is a computational quantum mechanical modeling method used in physics and chemistry to investigate the electronic structure of atoms, molecules, and materials. DFT calculates the electronic density distribution of a given system, which allows for the prediction of various properties such as energy, charge distribution, and reactivity. This method is widely used in materials science, theoretical chemistry, and solid-state physics to study the behavior of electrons and their interactions within a system. DFT has become an essential tool for researchers in understanding and predicting the properties of complex systems at the atomic and molecular level.