Tutorials

We want to simulate external forces by the appication of geometry constraints. This “COnstraint GEometry to simulate Forces” is known as the COGEF method [Beyer2000].

• AuAg₂ chain
  • 1S-COGEF
  • Dissociation
  • Most probable force
• AgAuAg chain
  • Symmetric cogef
  • Symmetry breaking through rattle
• Linear H₁₀ chain
  • 1S-COGEF
  • 3S-COGEF

References

[Beyer2000]

Beyer, M. K. J. Chem. Phys. 112 (2000) 7307

[Brügner2018]

Brügner, O.; Walter, M. Phys. Rev. Materials 2 (2018) 113603