netDFT: JAVA Density Functional Theory for solid
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...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-07-01
|
| Series: | SoftwareX |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352711023001413 |
| _version_ | 1797679416416927744 |
|---|---|
| author | Agung Danu Wijaya Dedy Farhamsa Darmawati Darwis |
| author_facet | Agung Danu Wijaya Dedy Farhamsa Darmawati Darwis |
| author_sort | Agung Danu Wijaya |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-11T23:14:17Z |
| format | Article |
| id | doaj.art-3c56271cf80d4cd386d69ad0e9a1d4a2 |
| institution | Directory Open Access Journal |
| issn | 2352-7110 |
| language | English |
| last_indexed | 2024-03-11T23:14:17Z |
| publishDate | 2023-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | SoftwareX |
| spelling | doaj.art-3c56271cf80d4cd386d69ad0e9a1d4a22023-09-21T04:37:26ZengElsevierSoftwareX2352-71102023-07-0123101445netDFT: JAVA Density Functional Theory for solidAgung Danu Wijaya0Dedy Farhamsa1Darmawati Darwis2Corresponding author.; Physics Department, Faculty of Mathematics and Natural Science, Tadulako University, Palu 94148, IndonesiaPhysics Department, Faculty of Mathematics and Natural Science, Tadulako University, Palu 94148, IndonesiaPhysics Department, Faculty of Mathematics and Natural Science, Tadulako University, Palu 94148, IndonesiaWe 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.http://www.sciencedirect.com/science/article/pii/S2352711023001413Kohn–Sham Density Functional TheoryBand structureTotal energyJAVA |
| spellingShingle | Agung Danu Wijaya Dedy Farhamsa Darmawati Darwis netDFT: JAVA Density Functional Theory for solid SoftwareX Kohn–Sham Density Functional Theory Band structure Total energy JAVA |
| title | netDFT: JAVA Density Functional Theory for solid |
| title_full | netDFT: JAVA Density Functional Theory for solid |
| title_fullStr | netDFT: JAVA Density Functional Theory for solid |
| title_full_unstemmed | netDFT: JAVA Density Functional Theory for solid |
| title_short | netDFT: JAVA Density Functional Theory for solid |
| title_sort | netdft java density functional theory for solid |
| topic | Kohn–Sham Density Functional Theory Band structure Total energy JAVA |
| url | http://www.sciencedirect.com/science/article/pii/S2352711023001413 |
| work_keys_str_mv | AT agungdanuwijaya netdftjavadensityfunctionaltheoryforsolid AT dedyfarhamsa netdftjavadensityfunctionaltheoryforsolid AT darmawatidarwis netdftjavadensityfunctionaltheoryforsolid |