# 材料研究のツールとして第一原理計算を使うために

https://mdr.nims.go.jp/datasets/9f4a71ed-d33b-42fb-9871-eb8e60738779

## File

- [MDR_202407_SS.pdf](https://mdr.nims.go.jp/filesets/477a993d-a6b3-4017-90d1-9c8331c13bb0/download) ([Detail](https://mdr.nims.go.jp/filesets/477a993d-a6b3-4017-90d1-9c8331c13bb0.md))

## Id

9f4a71ed-d33b-42fb-9871-eb8e60738779

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-07-09T05:28:20.199662Z

## Updated at

2024-08-05T07:30:13.248387Z

## Published at

2024-08-05T07:30:13.612027Z

## Doi

https://doi.org/10.48505/nims.4623

## First published url

https://doi.org/10.11451/mukimate.31.429_90

## Date published



## Recorded date published



## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 材料研究のツールとして第一原理計算を使うために
  title_type: original
  lang: ja

## Description

- description: 第一原理計算を材料研究のツールとして利用する方法について、筆者の過去の研究を例にとりながら紹介した。第一原理計算で使われる原理や近似、計算の仕組みなどを平易な言葉で表現し、実際に計算を行う際に陥りやすいポイントを具体的に解説した。
  description_type: abstract
  lang: jpn

## Creator

- name: 末原 茂
  role: author
  orcid: https://orcid.org/0000-0001-7423-2830
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: 無機マテリアル学会

## Managing organization



## Keyword

- subject: シミュレーション
  schema: not_defined
- subject: 第一原理計算
  schema: not_defined
- subject: 化学反応
  schema: not_defined
- subject: 分子動力学
  schema: not_defined
- subject: First-Principles calculation
  schema: not_defined
- subject: molecular dynamics
  schema: not_defined
- subject: Nudged elastic band
  schema: not_defined

## Rights

- description: "© 2024 無機マテリアル学会"
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of the Society of Inorganic Materials, Japan
  volume: '31'
  issue: '429'
  start_page: 90
  end_page: 100

## Conference



## Related item



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 477a993d-a6b3-4017-90d1-9c8331c13bb0
  filename: MDR_202407_SS.pdf
  content_type: application/pdf
  size: 2998273
  md5: 237033ff172c0d85ab2647eb5c290f2e

## Thumbnail

fileset_id: 477a993d-a6b3-4017-90d1-9c8331c13bb0
filename: MDR_202407_SS.pdf