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

E. Alfianto; F. Rusydi; N. D. Aisyah; R. N. Fadilla; H. K. Dipojono; M. A. Martoprawiro

doi:10.1088/1742-6596/853/1/012043

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

E. Alfianto, F. Rusydi, N. D. Aisyah, R. N. Fadilla, H. K. Dipojono, M. A. Martoprawiro

Research output: Contribution to journal › Conference article › peer-review

1 Citation (Scopus)

Abstract

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.

Original language	English
Article number	012043
Journal	Journal of Physics: Conference Series
Volume	853
Issue number	1
DOIs	https://doi.org/10.1088/1742-6596/853/1/012043
Publication status	Published - 7 Jun 2017
Event	International Conference on Physical Instrumentation and Advanced Materials, ICPIAM 2016 - Surabaya, Indonesia Duration: 27 Oct 2016 → …

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Alfianto, E., Rusydi, F., Aisyah, N. D., Fadilla, R. N., Dipojono, H. K., & Martoprawiro, M. A. (2017). Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW). Journal of Physics: Conference Series, 853(1), Article 012043. https://doi.org/10.1088/1742-6596/853/1/012043

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abstract = "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.",

author = "E. Alfianto and F. Rusydi and Aisyah, {N. D.} and Fadilla, {R. N.} and Dipojono, {H. K.} and Martoprawiro, {M. A.}",

note = "Publisher Copyright: {\textcopyright} Published under licence by IOP Publishing Ltd.; International Conference on Physical Instrumentation and Advanced Materials, ICPIAM 2016 ; Conference date: 27-10-2016",

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Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW). / Alfianto, E.; Rusydi, F.; Aisyah, N. D. et al.
In: Journal of Physics: Conference Series, Vol. 853, No. 1, 012043, 07.06.2017.

Research output: Contribution to journal › Conference article › peer-review

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T1 - Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

AU - Alfianto, E.

AU - Rusydi, F.

AU - Aisyah, N. D.

AU - Fadilla, R. N.

AU - Dipojono, H. K.

AU - Martoprawiro, M. A.

PY - 2017/6/7

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N2 - 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.

AB - 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.

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JO - Journal of Physics: Conference Series

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T2 - International Conference on Physical Instrumentation and Advanced Materials, ICPIAM 2016

Y2 - 27 October 2016

ER -

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

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