Density Functional Theory

Density Functional Theory (DFT) is a computational method used in condensed matter physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. It is a quantum mechanical approach that allows the calculation of the electronic properties of materials and molecules. DFT is based on the idea that the total energy of a system can be expressed as a functional of the electron density. The electron density is a mathematical function that describes the probability of finding an electron at a particular point in space. DFT has become a popular method for studying the electronic structure of materials because it is relatively fast and accurate, and can be used to study large systems with many atoms.

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Density Functional Theory

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