# [Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules

https://mdr.nims.go.jp/datasets/120eb35f-7a1c-4780-910c-e376bd8601e4

## File

- [[Vol. 21]Supercomputing in materials science_ First-principles simulations of large molecules_ WPI-MANA.pdf](https://mdr.nims.go.jp/filesets/0ad1fee4-67f9-4b4c-b257-5046c6c65d1a/download) ([Detail](https://mdr.nims.go.jp/filesets/0ad1fee4-67f9-4b4c-b257-5046c6c65d1a.md))

## Id

120eb35f-7a1c-4780-910c-e376bd8601e4

## Local identifier

identifier: research-highlights/00021

## Visibility

open_to_public

## State

published

## Created at

2022-06-25T13:59:19.621871Z

## Updated at

2023-12-24T15:30:18.115270Z

## Published at

2022-12-16T05:08:56.035594Z

## Doi

https://doi.org/10.48505/nims.3761

## First published url

https://www.nims.go.jp/mana/research/highlights/vol21.html

## Date published

2015-03-27

## Recorded date published

2015-03-27

## Resource type

magazine

## Manuscript type

vor

## Collection

- id: e1c8d7be-5bbc-4156-96cf-4c0efce6b473
  identifier: https://mdr.nims.go.jp/pid/e1c8d7be-5bbc-4156-96cf-4c0efce6b473
  title: Research Highlights

## Title

- title: "[Research Highlights Vol.21] Supercomputing in materials science: First-principles
    simulations of large molecules"
  title_type: original
  lang: en

## Description

- description: Large-scale calculation capable of handling material systems containing
    100 to 1,000 times more atoms than conventional methods.
  description_type: abstract
  lang: en

## Creator

- name: International Center for Materials Nanoarchitectonics (WPI-MANA)
  role: author
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: National Institute for Materials Science
ror: https://ror.org/026v1ze26

## Managing organization



## Keyword

- subject: Density Functional Theory
  schema: not_defined
- subject: First-principles calculations
  schema: not_defined
- subject: Molecular Dynamics Simulations
  schema: not_defined
- subject: Linear-scaling method or O(N) method
  schema: not_defined
- subject: Computational Materials Science
  schema: not_defined

## Rights

- description: In Copyright
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: MANA E-BULLETIN
  volume: '21'

## Conference



## Related item

- identifier: https://doi.org/10.1021/ct500847y
  identifier_type: DOI
  relation_type: refers
  related_item_type: dataset

## 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: 0ad1fee4-67f9-4b4c-b257-5046c6c65d1a
  filename: "[Vol. 21]Supercomputing in materials science_ First-principles simulations
    of large molecules_ WPI-MANA.pdf"
  content_type: application/pdf
  size: 157448
  md5: 1d21e5650565038c1ea81f4de84b668f

## Thumbnail

fileset_id: 0ad1fee4-67f9-4b4c-b257-5046c6c65d1a
filename: "[Vol. 21]Supercomputing in materials science_ First-principles simulations
  of large molecules_ WPI-MANA.pdf"