About this document
Free DFT Software Overview by Faheem Raju is a document available to read on EtoBox.
This document discusses density functional theory (DFT) software, focusing on the Abinit and Gaussian programs. It provides an overview of how DFT works using Kohn-Sham density functional theory to minimize functionals based on electron density rather than individual electron wave functions. The document describes inputs, outputs, and methods used by Abinit and Gaussian, including pseudopotentials, Pulay mixing, and molecular dynamics capabilities.
- Author
- Faheem Raju
- Language
- EN