DC Field | Value | Language |
---|---|---|
dc.contributor.author | 이대형 | ko |
dc.contributor.author | 서동화 | ko |
dc.date.accessioned | 2023-05-03T08:00:13Z | - |
dc.date.available | 2023-05-03T08:00:13Z | - |
dc.date.created | 2023-05-03 | - |
dc.date.issued | 2022-11 | - |
dc.identifier.citation | 전기전자재료학회논문지, v.35, no.6, pp.556 - 561 | - |
dc.identifier.issn | 1226-7945 | - |
dc.identifier.uri | http://hdl.handle.net/10203/306550 | - |
dc.description.abstract | Computational material science as an application of Density Functional Theory (DFT) to the discipline of material science has emerged and applied to the research and development of energy materials and electronic materials such as semiconductor. However, there are a few difficulties, such as generating input files for various types of materials in both the same calculating condition and appropriate parameters, which is essential in comparing results of DFT calculation in the right way. In this tutorial status report, we will introduce how to create crystal structures and to prepare input files automatically for the Vienna Ab initio Simulation Package (VASP) and Gaussian, the most popular DFT calculation programs. We anticipate this tutorial makes DFT calculation easier for the ones who are not experts on DFT programs. | - |
dc.language | Korean | - |
dc.publisher | 한국전기전자재료학회 | - |
dc.title | Pymatgen 패키지를 이용한 구조 생성 및 제일원리계산에의 적용 | - |
dc.title.alternative | Creating Structure with Pymatgen Package and Application to the First-Principles Calculation | - |
dc.type | Article | - |
dc.type.rims | ART | - |
dc.citation.volume | 35 | - |
dc.citation.issue | 6 | - |
dc.citation.beginningpage | 556 | - |
dc.citation.endingpage | 561 | - |
dc.citation.publicationname | 전기전자재료학회논문지 | - |
dc.identifier.kciid | ART002890189 | - |
dc.contributor.localauthor | 서동화 | - |
dc.contributor.nonIdAuthor | 이대형 | - |
dc.description.isOpenAccess | N | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.