netDFT: JAVA Density Functional Theory for solid

Abstract

We present netDFT: JAVA Density Functional Theory, a Java program to solve the KSDFT equation using the pseudopotential method to get a solid’s band structure and total energy. netDFT provides a framework for testing XC functional prototypes for academics. netDFT can also be used as a tool to study the algorithms used to solve KSDFT equations. The calculation of the total energy and band structure of netDFT agrees with the results obtained by Quantum Espresso.

Keywords

• Kohn–Sham Density Functional Theory
• Band structure
• Total energy
• JAVA