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About Density Functional Theory
Density functional theory (DFT) is a computational quantum mechanical modeling method that uses functionals of the electron density to investigate many-body systems like atoms, molecules, and condensed phases. DFT reduces the many-body problem to just three spatial coordinates using the electron density rather than 3N coordinates for N electrons. The Hohenberg-Kohn theorems provide the theoretical basis for DFT by relating all ground state properties to the electron density. Kohn-Sham DFT further reduces the problem to non-interacting electrons moving in an effective potential that includes external and exchange-correlation interactions. Approximations must be made for the exchange-correlation functional.
Detailed Information
| Author: | ['Teka Kam'] |
|---|---|
| Publication Year: | 2017 |
| Pages: | 10 |
| Language: | English |
| Format: | |
| Price: | FREE |
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