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TAO-DFT-Based Ab Initio Molecular Dynamics

Li, SZ; Chai, JD

Chai, JD (corresponding author), Natl Taiwan Univ, Dept Phys, Taipei, Taiwan.; Chai, JD (corresponding author), Natl Taiwan Univ, Ctr Theoret Phys, Taipei, Taiwan.; Chai, JD (corresponding author), Natl Taiwan Univ, Ctr Quantum Sci & Engn, Taipei, Taiwan.

FRONTIERS IN CHEMISTRY, 2020; 8 ():

Abstract

Recently, AIMD (ab initio molecular dynamics) has been extensively employed to explore the dynamical information of electronic systems. However, it re......

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