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

2022/12/19 by International Center for Materials Nanoarchitectonics (WPI-MANA)
#Computational Materials Science #Density Functional Theory #First-principles calculations #Linear-scaling method or O(N) method #Molecular Dynamics Simulations

paper · doi:10.48505/nims.3761

Abstract

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

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