This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation's results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso.
|Journal||Journal of Physics: Conference Series|
|Publication status||Published - 7 Jun 2017|
|Event||International Conference on Physical Instrumentation and Advanced Materials, ICPIAM 2016 - Surabaya, Indonesia|
Duration: 27 Oct 2016 → …