1Department of Physics, Assam University Silchar, Silchar-788011
2Department of Physics, Mizoram University, Tanhril, Aizawl-796 009
3School of Computational and Integrative Sciences, JNU, New Delhi-110067, India
*E-mail: indraofficial@rediffmail.com
Online published on 30 July, 2015.
Density functional theory (DFT) methods are the most widely spread ab initio methods in computational material science and solid state physics. DFT starts with a consideration of the entire electron system. The wave function of the electron system is a function of 3N variables. However, within DFT all aspects of the electronic structure of the system of interacting electrons in an external potential are completely determined by the electronic charge density ρ(r). The charge density is a function of only three variables. As an example, electronic band structure of VC and VN are calculated using DFT.
Density functional theory, energy band structure
