DFTnek
DFTnek is a software package designed for performing electronic structure calculations using the density-functional theory (DFT) method. It is a command-line tool developed with a focus on usability and efficiency. DFTnek aims to provide a straightforward interface for researchers to set up and run DFT calculations for various materials and molecular systems.
The primary function of DFTnek is to solve the Kohn-Sham equations, which are central to DFT. This
Users typically prepare input files that define the atomic structure of the system, the type of basis
DFTnek is often used in academic research for investigating properties like magnetic moments, optical absorption, and