Introduction to band structure calculations using the LAPW method

Shivraj Gurung

Science Vision 12 (3), 97-101 | Published on 30 September 2012 |

Abstract

This paper is a discussion on a brief introduction to the density functional theory (DFT). The formalism and the approximations made for easy computation has been mentioned along with the two theorems of Hohenberg and Kohn on which the density functional theory is based. In the end, the Kohn-Sham equation which turned density functional theory into a practical tool to obtain the ground state density has been explained along with the LAPW method.

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