Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

International Conference on Physical Instrumentation and Advanced Materials

物理学;材料科学

Alfianto, E.^1 ; Rusydi, F.^2 ; Aisyah, N.D.^2 ; Fadilla, R.N.^4 ; Dipojono, H.K.^3 ; Martoprawiro, M.A.^4

Dep. of Computer Systems, Institut Teknologi Adhi Tama Surabaya, Jl Arif Rachman Hakim 100, Surabaya, Indonesia^1

Theoretical Physics Research Group, Dep. of Physics, Fac. of Science and Technology, Universitas Airlangga, Jl. Mulyorejo, Surabaya

60115, Indonesia^2

Laboratory of Computational Material Design, Research Group of Engineering Physics, Institut Teknologi Bandung, Jl Ganesha 10, Bandung

40132, Indonesia^3

Inorganic and Physical Chemistry Division, Dep. of Chemistry, Institut Teknologi Bandung, Jl Ganesha 10, Bandung

40132, Indonesia^4

关键词: Density functional theory methods;    DFT method;    Fcc structures;    Mathematical formulas;    Programming structures;    Projector augmented waves;    Scientific community;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/853/1/012043/pdf
DOI  :  10.1088/1742-6596/853/1/012043

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

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.