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

International Center for Materials Nanoarchitectonics (WPI-MANA) (National Institute for Materials ScienceROR)

[Vol. 21]Supercomputing in materials science_ First-principles simulations of large molecules_ WPI-MANA.pdf
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Research Highlights

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International Center for Materials Nanoarchitectonics (WPI-MANA). [Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules. https://doi.org/10.48505/nims.3761

Description:

(abstract)

Large-scale calculation capable of handling material systems containing 100 to 1,000 times more atoms than conventional methods.

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

Date published: 2015-03-27

Publisher: National Institute for Materials Science

Journal:

  • MANA E-BULLETIN vol. 21

Funding:

Manuscript type: Publisher's version (Version of record)

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

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

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Updated at: 2023-12-25 00:30:18 +0900

Published on MDR: 2022-12-16 14:08:56 +0900

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