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[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