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

In Collection:

• Research Highlights

DOI

• https://doi.org/10.48505/nims.3761

First published at

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

Creator

• Name

  International Center for Materials Nanoarchitectonics (WPI-MANA)

  Organization

  National Institute for Materials Science

  Role

  author

Keyword

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

Resource type

• Article

Rights statement

• In Copyright

Manuscript type

• Version of record (Published version)

Language

• English

Last modified

• 19/12/2022

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