At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...
It is a method for investigating the electronic structure of many-body systems and is based on a determination of a given system’s electron density rather than its wavefunction. Large-scale ...
The method is based on the idea of approximating the many-electron wave function using the ground state electron density. While DFT is a very powerful ... the calculations are performed on unit cell ...
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