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Filtering by: Keyword Density Functional Theory Keyword First-principles calculations Keyword Linear-scaling method or O(N) method Collection Research Highlights Resource type Article

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

Description/Abstract:: Large-scale calculation capable of handling material systems containing 100 to 1,000 times more atoms than conventional methods.
Keyword:: Computational Materials Science, Density Functional Theory, First-principles calculations, Linear-scaling method or O(N) method, and Molecular Dynamics Simulations
Resource Type:: Article
Author:: International Center for Materials Nanoarchitectonics (WPI-MANA)
Date Uploaded:: 18/12/2022
Date Modified:: 19/12/2022

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

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

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