The Computation of Local Stress in ab initio Molecular Simulations

Motivated by the increasingly more important role of ab initio molecular dynamics models in material simulations, this work focuses on the definition of local stress, when the forces are determined from quantum-mechanical descriptions. Two types of ab initio models, including the Born-Oppenheimer and Ehrenfest dynamics, are considered. In addition, formulas are derived for both tight-binding and real-space methods for the approximations of the quantum-mechanical models. The formulas are examined via comparisons with full ab initio molecular simulations. 1Motivated by the increasingly more important role of ab initio molecular dynamics models in material simulations, this work focuses on the definition of local stress, when the forces are determined from quantum-mechanical descriptions. Two types of ab initio models, including the Born-Oppenheimer and Ehrenfest dynamics, are considered. In addition, formulas are derived for both tight-binding and real-space methods for the approximations of the quantum-mechanical models. The formulas are examined via comparisons with full ab initio molecular simulations.

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Work Title The Computation of Local Stress in ab initio Molecular Simulations
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Penn State
Creators
  1. Xuying Xin
  2. Xiantao Li
Keyword
  1. Ab initio Molecular Dynamics, Local stress
License Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)
Work Type Article
Deposited June 26, 2019

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Version 1
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  • Created
  • Added 1812.06021.pdf
  • Added Creator Xuying Xin
  • Added Creator Xiantao Li
  • Published